2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid

C49H53N17O5 — CID 160572336

About 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid

2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 160572336) has the molecular formula C49H53N17O5 and a molecular weight of 960.08 g/mol. Its IUPAC name is 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid
• PubChem CID: 160572336
• Molecular Formula: C49H53N17O5
• Molecular Weight: 960.08 g/mol
• Exact Mass: 959.44
• IUPAC Name: 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid
• SMILES: CC1(C)Cc2cnc(N)nc2-c2[nH]c3ccc(C(=O)NC4CCCC4)cc3c21.CC1(C)Cc2cnc(N)nc2-c2[nH]c3ccc(C(=O)NC4CCN(C(=O)c5ncn[nH]5)C4)cc3c21.O=C(O)c1ncn[nH]1
• InChI: InChI=1S/C24H25N9O2.C22H25N5O.C3H3N3O2/c1-24(2)8-13-9-26-23(25)31-18(13)19-17(24)15-7-12(3-4-16(15)30-19)21(34)29-14-5-6-33(10-14)22(35)20-27-11-28-32-20;1-22(2)10-13-11-24-21(23)27-18(13)19-17(22)15-9-12(7-8-16(15)26-19)20(28)25-14-5-3-4-6-14;7-3(8)2-4-1-5-6-2/h3-4,7,9,11,14,30H,5-6,8,10H2,1-2H3,(H,29,34)(H2,25,26,31)(H,27,28,32);7-9,11,14,26H,3-6,10H2,1-2H3,(H,25,28)(H2,23,24,27);1H,(H,7,8)(H,4,5,6)
• InChIKey: RASCXKWOECPROO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 334.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.08
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid?

The IUPAC name of 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid (CID 160572336) is 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid.

What is the SMILES notation for 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid?

The canonical SMILES for 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid is CC1(C)Cc2cnc(N)nc2-c2[nH]c3ccc(C(=O)NC4CCCC4)cc3c21.CC1(C)Cc2cnc(N)nc2-c2[nH]c3ccc(C(=O)NC4CCN(C(=O)c5ncn[nH]5)C4)cc3c21.O=C(O)c1ncn[nH]1.

What is the InChIKey of 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid?

The InChIKey is RASCXKWOECPROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O2.C22H25N5O.C3H3N3O2/c1-24(2)8-13-9-26-23(25)31-18(13)19-17(24)15-7-12(3-4-16(15)30-19)21(34)29-14-5-6-33(10-14)22(35)20-27-11-28-32-20;1-22(2)10-13-11-24-21(23)27-18(13)19-17(22)15-9-12(7-8-16(15)26-19)20(28)25-14-5-3-4-6-14;7-3(8)2-4-1-5-6-2/h3-4,7,9,11,14,30H,5-6,8,10H2,1-2H3,(H,29,34)(H2,25,26,31)(H,27,28,32);7-9,11,14,26H,3-6,10H2,1-2H3,(H,25,28)(H2,23,24,27);1H,(H,7,8)(H,4,5,6).

What are the key properties of 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid?

2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 960.08 g/mol, XLogP of 5.02, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-cyclopentyl-6,6-dimethyl-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;2-amino-6,6-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-5,11-dihydropyrimido[4,5-a]carbazole-8-carboxamide;1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 160572336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).