2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane

C47H58N14O3 — CID 168977513

About 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane

2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane (PubChem CID 168977513) has the molecular formula C47H58N14O3 and a molecular weight of 867.08 g/mol. Its IUPAC name is 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane.

Molecular Properties

• Compound Name: 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane
• PubChem CID: 168977513
• Molecular Formula: C47H58N14O3
• Molecular Weight: 867.08 g/mol
• Exact Mass: 866.48
• IUPAC Name: 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane
• SMILES: CC.CCNC(=O)c1nc(-c2cc(/C=N/C)c(N)c(C)c2O)nc2ccc(N3CCNCC3)cc12.CNC1CCN(c2ccc3nc(-c4cn5cc(C)[nH]c5c(C)c4=O)ncc3n2)C1
• InChI: InChI=1S/C24H29N7O2.C21H23N7O.C2H6/c1-4-28-24(33)21-17-12-16(31-9-7-27-8-10-31)5-6-19(17)29-23(30-21)18-11-15(13-26-3)20(25)14(2)22(18)32;1-12-9-28-11-15(19(29)13(2)21(28)24-12)20-23-8-17-16(26-20)4-5-18(25-17)27-7-6-14(10-27)22-3;1-2/h5-6,11-13,27,32H,4,7-10,25H2,1-3H3,(H,28,33);4-5,8-9,11,14,22,24H,6-7,10H2,1-3H3;1-2H3/b26-13+
• InChIKey: QOAJBMYNRJFLMZ-HEKWIPRMSA-N
• XLogP: 5.17
• TPSA: 219.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	867.08
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane?

The IUPAC name of 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane (CID 168977513) is 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane.

What is the SMILES notation for 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane?

The canonical SMILES for 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane is CC.CCNC(=O)c1nc(-c2cc(/C=N/C)c(N)c(C)c2O)nc2ccc(N3CCNCC3)cc12.CNC1CCN(c2ccc3nc(-c4cn5cc(C)[nH]c5c(C)c4=O)ncc3n2)C1.

What is the InChIKey of 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane?

The InChIKey is QOAJBMYNRJFLMZ-HEKWIPRMSA-N. The full InChI is InChI=1S/C24H29N7O2.C21H23N7O.C2H6/c1-4-28-24(33)21-17-12-16(31-9-7-27-8-10-31)5-6-19(17)29-23(30-21)18-11-15(13-26-3)20(25)14(2)22(18)32;1-12-9-28-11-15(19(29)13(2)21(28)24-12)20-23-8-17-16(26-20)4-5-18(25-17)27-7-6-14(10-27)22-3;1-2/h5-6,11-13,27,32H,4,7-10,25H2,1-3H3,(H,28,33);4-5,8-9,11,14,22,24H,6-7,10H2,1-3H3;1-2H3/b26-13+;;.

What are the key properties of 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane?

2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane has a molecular weight of 867.08 g/mol, XLogP of 5.17, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-2-hydroxy-3-methyl-5-(methyliminomethyl)phenyl]-N-ethyl-6-piperazin-1-ylquinazoline-4-carboxamide;2,8-dimethyl-6-[6-[3-(methylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-imidazo[1,2-a]pyridin-7-one;ethane is sourced from PubChem (CID 168977513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).