N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C20H21N7O — CID 161204224

IUPACN,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCN(C)C(=O)C1CCc2[nH]c3ncnc(Nc4cc5c(cn4)CN=C5)c3c2C1
InChIInChI=1S/C20H21N7O/c1-27(2)20(28)11-3-4-15-14(5-11)17-18(25-15)23-10-24-19(17)26-16-6-12-7-21-8-13(12)9-22-16/h6-7,9-11H,3-5,8H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyMMLVKUQRXYMILU-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.22
Rot. Bonds3

About N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 161204224) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID161204224
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC NameN,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCN(C)C(=O)C1CCc2[nH]c3ncnc(Nc4cc5c(cn4)CN=C5)c3c2C1
InChIInChI=1S/C20H21N7O/c1-27(2)20(28)11-3-4-15-14(5-11)17-18(25-15)23-10-24-19(17)26-16-6-12-7-21-8-13(12)9-22-16/h6-7,9-11H,3-5,8H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyMMLVKUQRXYMILU-UHFFFAOYSA-N
XLogP2.22
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide with MolForge

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Related Compounds

4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 72548095
N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 159993014
(4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 162102482
(7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 158476968
4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158986231
1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 161013459
4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 72549732
1-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159675857
4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 159294289
(7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 159751306
(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 158905325

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 161204224) is N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CN(C)C(=O)C1CCc2[nH]c3ncnc(Nc4cc5c(cn4)CN=C5)c3c2C1.
What is the InChIKey of N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is MMLVKUQRXYMILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-27(2)20(28)11-3-4-15-14(5-11)17-18(25-15)23-10-24-19(17)26-16-6-12-7-21-8-13(12)9-22-16/h6-7,9-11H,3-5,8H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 375.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 161204224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).