N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol

C130H161N35O7S6 — CID 158026108

About N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol

N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol (PubChem CID 158026108) has the molecular formula C130H161N35O7S6 and a molecular weight of 2518.36 g/mol. Its IUPAC name is N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol
• PubChem CID: 158026108
• Molecular Formula: C130H161N35O7S6
• Molecular Weight: 2518.36 g/mol
• Exact Mass: 2516.16
• IUPAC Name: N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol
• SMILES: CCN1CCN(CCCOc2cccc(Nc3nccc(-c4nccs4)n3)c2)CC1.NC1CCCN(CCCOc2cccc(Nc3nccc(-c4nccs4)n3)c2)C1.O=C(CCCN1CCC(CO)CC1)c1cccc(Nc2nccc(-c3nccs3)n2)c1.OC1CCN(CCCNc2cccc(Nc3nccc(-c4nccs4)n3)c2)CC1.OCC1CCN(CCCNc2cccc(Nc3nccc(-c4nccs4)n3)c2)CC1.OC[C@@H]1CCCN1CCCNc1cccc(Nc2nccc(-c3nccs3)n2)c1
• InChI: InChI=1S/C23H27N5O2S.2C22H28N6OS.3C21H26N6OS/c29-16-17-7-12-28(13-8-17)11-2-5-21(30)18-3-1-4-19(15-18)26-23-25-9-6-20(27-23)22-24-10-14-31-22;29-16-17-6-12-28(13-7-17)11-2-8-23-18-3-1-4-19(15-18)26-22-25-9-5-20(27-22)21-24-10-14-30-21;1-2-27-11-13-28(14-12-27)10-4-15-29-19-6-3-5-18(17-19)25-22-24-8-7-20(26-22)21-23-9-16-30-21;22-16-4-2-10-27(15-16)11-3-12-28-18-6-1-5-17(14-18)25-21-24-8-7-19(26-21)20-23-9-13-29-20;28-15-18-6-2-11-27(18)12-3-8-22-16-4-1-5-17(14-16)25-21-24-9-7-19(26-21)20-23-10-13-29-20;28-18-6-12-27(13-7-18)11-2-8-22-16-3-1-4-17(15-16)25-21-24-9-5-19(26-21)20-23-10-14-29-20/h1,3-4,6,9-10,14-15,17,29H,2,5,7-8,11-13,16H2,(H,25,26,27);1,3-5,9-10,14-15,17,23,29H,2,6-8,11-13,16H2,(H,25,26,27);3,5-9,16-17H,2,4,10-15H2,1H3,(H,24,25,26);1,5-9,13-14,16H,2-4,10-12,15,22H2,(H,24,25,26);1,4-5,7,9-10,13-14,18,22,28H,2-3,6,8,11-12,15H2,(H,24,25,26);1,3-5,9-10,14-15,18,22,28H,2,6-8,11-13H2,(H,24,25,26)/t;;;;18-;/m....0./s1
• InChIKey: FGPWXBWNGGSEGW-ASDAGWMTSA-N
• XLogP: 22.35
• TPSA: 505.44 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 48
• Rotatable Bonds: 52
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2518.36
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol?

The IUPAC name of N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol (CID 158026108) is N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol?

The canonical SMILES for N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol is CCN1CCN(CCCOc2cccc(Nc3nccc(-c4nccs4)n3)c2)CC1.NC1CCCN(CCCOc2cccc(Nc3nccc(-c4nccs4)n3)c2)C1.O=C(CCCN1CCC(CO)CC1)c1cccc(Nc2nccc(-c3nccs3)n2)c1.OC1CCN(CCCNc2cccc(Nc3nccc(-c4nccs4)n3)c2)CC1.OCC1CCN(CCCNc2cccc(Nc3nccc(-c4nccs4)n3)c2)CC1.OC[C@@H]1CCCN1CCCNc1cccc(Nc2nccc(-c3nccs3)n2)c1.

What is the InChIKey of N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol?

The InChIKey is FGPWXBWNGGSEGW-ASDAGWMTSA-N. The full InChI is InChI=1S/C23H27N5O2S.2C22H28N6OS.3C21H26N6OS/c29-16-17-7-12-28(13-8-17)11-2-5-21(30)18-3-1-4-19(15-18)26-23-25-9-6-20(27-23)22-24-10-14-31-22;29-16-17-6-12-28(13-7-17)11-2-8-23-18-3-1-4-19(15-18)26-22-25-9-5-20(27-22)21-24-10-14-30-21;1-2-27-11-13-28(14-12-27)10-4-15-29-19-6-3-5-18(17-19)25-22-24-8-7-20(26-22)21-23-9-16-30-21;22-16-4-2-10-27(15-16)11-3-12-28-18-6-1-5-17(14-18)25-21-24-8-7-19(26-21)20-23-9-13-29-20;28-15-18-6-2-11-27(18)12-3-8-22-16-4-1-5-17(14-16)25-21-24-9-7-19(26-21)20-23-10-13-29-20;28-18-6-12-27(13-7-18)11-2-8-22-16-3-1-4-17(15-16)25-21-24-9-5-19(26-21)20-23-10-14-29-20/h1,3-4,6,9-10,14-15,17,29H,2,5,7-8,11-13,16H2,(H,25,26,27);1,3-5,9-10,14-15,17,23,29H,2,6-8,11-13,16H2,(H,25,26,27);3,5-9,16-17H,2,4,10-15H2,1H3,(H,24,25,26);1,5-9,13-14,16H,2-4,10-12,15,22H2,(H,24,25,26);1,4-5,7,9-10,13-14,18,22,28H,2-3,6,8,11-12,15H2,(H,24,25,26);1,3-5,9-10,14-15,18,22,28H,2,6-8,11-13H2,(H,24,25,26)/t;;;;18-;/m....0./s1.

What are the key properties of N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol?

N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol has a molecular weight of 2518.36 g/mol, XLogP of 22.35, 52 rotatable bonds, 14 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3-aminopiperidin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;4-[4-(hydroxymethyl)piperidin-1-yl]-1-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butan-1-one;1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-ol;[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperidin-4-yl]methanol;[(2S)-1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 158026108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).