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

C24H25N9O2 — CID 71276873

IUPAC2-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
SMILESCC1(C)Cc2cnc(N)nc2-c2[nH]c3ccc(C(=O)NC4CCN(C(=O)c5ncn[nH]5)C4)cc3c21
InChIInChI=1S/C24H25N9O2/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/h3-4,7,9,11,14,30H,5-6,8,10H2,1-2H3,(H,29,34)(H2,25,26,31)(H,27,28,32)
InChIKeyADUANOYWCMGKRM-UHFFFAOYSA-N
MW471.53 g/mol
LogP1.80
Rot. Bonds3

About 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

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 (PubChem CID 71276873) has the molecular formula C24H25N9O2 and a molecular weight of 471.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID71276873
Molecular FormulaC24H25N9O2
Molecular Weight471.53 g/mol
Exact Mass471.21
IUPAC Name2-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
SMILESCC1(C)Cc2cnc(N)nc2-c2[nH]c3ccc(C(=O)NC4CCN(C(=O)c5ncn[nH]5)C4)cc3c21
InChIInChI=1S/C24H25N9O2/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/h3-4,7,9,11,14,30H,5-6,8,10H2,1-2H3,(H,29,34)(H2,25,26,31)(H,27,28,32)
InChIKeyADUANOYWCMGKRM-UHFFFAOYSA-N
XLogP1.80
TPSA158.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 71276873) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Cc2cnc(N)nc2-c2[nH]c3ccc(C(=O)NC4CCN(C(=O)c5ncn[nH]5)C4)cc3c21.
What is the InChIKey of 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?
The InChIKey is ADUANOYWCMGKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O2/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/h3-4,7,9,11,14,30H,5-6,8,10H2,1-2H3,(H,29,34)(H2,25,26,31)(H,27,28,32).
What are the key properties of 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?
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 has a molecular weight of 471.53 g/mol, XLogP of 1.80, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71276873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).