4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid

C20H19N5O3 — CID 158817844

IUPAC4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESCOc1cc2c(cc1Nc1ncnc3[nH]c4c(c13)CC(C(=O)O)CC4)C=NC2
InChIInChI=1S/C20H19N5O3/c1-28-16-6-12-8-21-7-11(12)5-15(16)25-19-17-13-4-10(20(26)27)2-3-14(13)24-18(17)22-9-23-19/h5-7,9-10H,2-4,8H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyIVMLQMPCVWJTPG-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.83
Rot. Bonds4

About 4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid

4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (PubChem CID 158817844) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
PubChem CID158817844
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESCOc1cc2c(cc1Nc1ncnc3[nH]c4c(c13)CC(C(=O)O)CC4)C=NC2
InChIInChI=1S/C20H19N5O3/c1-28-16-6-12-8-21-7-11(12)5-15(16)25-19-17-13-4-10(20(26)27)2-3-14(13)24-18(17)22-9-23-19/h5-7,9-10H,2-4,8H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyIVMLQMPCVWJTPG-UHFFFAOYSA-N
XLogP2.83
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 72549732
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-[(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
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
N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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 158791091
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159843683
(7S)-N-(2,2-dimethylpropyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158103395
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159843685
N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 159993014
N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-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 157455123
4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 90015656
4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 167600605

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The IUPAC name of 4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (CID 158817844) is 4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.
What is the SMILES notation for 4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The canonical SMILES for 4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is COc1cc2c(cc1Nc1ncnc3[nH]c4c(c13)CC(C(=O)O)CC4)C=NC2.
What is the InChIKey of 4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The InChIKey is IVMLQMPCVWJTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-28-16-6-12-8-21-7-11(12)5-15(16)25-19-17-13-4-10(20(26)27)2-3-14(13)24-18(17)22-9-23-19/h5-7,9-10H,2-4,8H2,1H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is sourced from PubChem (CID 158817844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).