N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C76H125N23O4S3 — CID 159714097

About N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 159714097) has the molecular formula C76H125N23O4S3 and a molecular weight of 1521.19 g/mol. Its IUPAC name is N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• PubChem CID: 159714097
• Molecular Formula: C76H125N23O4S3
• Molecular Weight: 1521.19 g/mol
• Exact Mass: 1519.94
• IUPAC Name: N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CCC(C(C)(C)OC)CC3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CCC(N(C)C(C)(C)C)CC3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC[C@H](N(C)C)C3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H40N8OS.C26H37N7O2S.C23H30N8OS.9H2/c1-7-25(36)30-19-8-10-21(11-9-19)37-26-32-23(31-22(29)16-18(2)28)17-24(33-26)35-14-12-20(13-15-35)34(6)27(3,4)5;1-6-24(34)29-19-7-9-20(10-8-19)36-25-31-22(30-21(28)15-17(2)27)16-23(32-25)33-13-11-18(12-14-33)26(3,4)35-5;1-5-22(32)24-16-6-8-18(9-7-16)33-23-26-19(25-20-12-15(2)28-29-20)13-21(27-23)31-11-10-17(14-31)30(3)4;;;;;;;;;/h8-11,16-17,20H,7,12-15,28H2,1-6H3,(H,30,36)(H2,29,31,32,33);7-10,15-16,18H,6,11-14,27H2,1-5H3,(H,29,34)(H2,28,30,31,32);6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,24,32)(H2,25,26,27,28,29);9*1H/t;;17-;;;;;;;;;/m..0........./s1
• InChIKey: GNPDGZNKBXSPDC-YNBDQOHFSA-N
• XLogP: 15.10
• TPSA: 359.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1521.19
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The IUPAC name of N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 159714097) is N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

What is the SMILES notation for N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CCC(C(C)(C)OC)CC3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CCC(N(C)C(C)(C)C)CC3)n2)cc1.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC[C@H](N(C)C)C3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The InChIKey is GNPDGZNKBXSPDC-YNBDQOHFSA-N. The full InChI is InChI=1S/C27H40N8OS.C26H37N7O2S.C23H30N8OS.9H2/c1-7-25(36)30-19-8-10-21(11-9-19)37-26-32-23(31-22(29)16-18(2)28)17-24(33-26)35-14-12-20(13-15-35)34(6)27(3,4)5;1-6-24(34)29-19-7-9-20(10-8-19)36-25-31-22(30-21(28)15-17(2)27)16-23(32-25)33-13-11-18(12-14-33)26(3,4)35-5;1-5-22(32)24-16-6-8-18(9-7-16)33-23-26-19(25-20-12-15(2)28-29-20)13-21(27-23)31-11-10-17(14-31)30(3)4;;;;;;;;;/h8-11,16-17,20H,7,12-15,28H2,1-6H3,(H,30,36)(H2,29,31,32,33);7-10,15-16,18H,6,11-14,27H2,1-5H3,(H,29,34)(H2,28,30,31,32);6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,24,32)(H2,25,26,27,28,29);9*1H/t;;17-;;;;;;;;;/m..0........./s1.

What are the key properties of N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 1521.19 g/mol, XLogP of 15.10, 25 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[tert-butyl(methyl)amino]piperidin-1-yl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(2-methoxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 159714097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).