6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol

C67H87N27O6 — CID 161032061

About 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol

6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 161032061) has the molecular formula C67H87N27O6 and a molecular weight of 1366.62 g/mol. Its IUPAC name is 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
• PubChem CID: 161032061
• Molecular Formula: C67H87N27O6
• Molecular Weight: 1366.62 g/mol
• Exact Mass: 1365.73
• IUPAC Name: 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
• SMILES: CN(C)CCNC(=O)c1ccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)nc1.CN1CCN(C(=O)c2ccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)nc2)CC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(N2CCC[C@H](CO)C2)ncn1
• InChI: InChI=1S/C23H29N9O2.2C22H29N9O2/c1-29-8-10-31(11-9-29)21(33)17-2-7-20(25-16-17)32-22(24)27-23(28-32)26-18-3-5-19(6-4-18)30-12-14-34-15-13-30;23-21-27-22(26-17-3-5-18(6-4-17)29-8-10-33-11-9-29)28-31(21)20-12-19(24-15-25-20)30-7-1-2-16(13-30)14-32;1-29(2)10-9-24-20(32)16-3-8-19(25-15-16)31-21(23)27-22(28-31)26-17-4-6-18(7-5-17)30-11-13-33-14-12-30/h2-7,16H,8-15H2,1H3,(H3,24,26,27,28);3-6,12,15-16,32H,1-2,7-11,13-14H2,(H3,23,26,27,28);3-8,15H,9-14H2,1-2H3,(H,24,32)(H3,23,26,27,28)/t;16-;/m.0./s1
• InChIKey: TZTCIEMIJNKGTK-OWGVEZNLSA-N
• XLogP: 3.76
• TPSA: 374.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.62
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?

The IUPAC name of 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 161032061) is 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol.

What is the SMILES notation for 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?

The canonical SMILES for 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol is CN(C)CCNC(=O)c1ccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)nc1.CN1CCN(C(=O)c2ccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)nc2)CC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(N2CCC[C@H](CO)C2)ncn1.

What is the InChIKey of 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?

The InChIKey is TZTCIEMIJNKGTK-OWGVEZNLSA-N. The full InChI is InChI=1S/C23H29N9O2.2C22H29N9O2/c1-29-8-10-31(11-9-29)21(33)17-2-7-20(25-16-17)32-22(24)27-23(28-32)26-18-3-5-19(6-4-18)30-12-14-34-15-13-30;23-21-27-22(26-17-3-5-18(6-4-17)29-8-10-33-11-9-29)28-31(21)20-12-19(24-15-25-20)30-7-1-2-16(13-30)14-32;1-29(2)10-9-24-20(32)16-3-8-19(25-15-16)31-21(23)27-22(28-31)26-17-4-6-18(7-5-17)30-11-13-33-14-12-30/h2-7,16H,8-15H2,1H3,(H3,24,26,27,28);3-6,12,15-16,32H,1-2,7-11,13-14H2,(H3,23,26,27,28);3-8,15H,9-14H2,1-2H3,(H,24,32)(H3,23,26,27,28)/t;16-;/m.0./s1.

What are the key properties of 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?

6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 1366.62 g/mol, XLogP of 3.76, 19 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide;[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[(3S)-1-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 161032061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).