(6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C20H21N7O — CID 118061896

IUPAC(6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4ccc5[nH]ncc5c4)c3c2C1
InChIInChI=1S/C20H21N7O/c1-2-21-20(28)11-3-5-16-14(8-11)17-18(22-10-23-19(17)26-16)25-13-4-6-15-12(7-13)9-24-27-15/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,21,28)(H,24,27)(H2,22,23,25,26)/t11-/m0/s1
InChIKeyKOLJJELCWFKRAN-NSHDSACASA-N
MW375.44 g/mol
LogP2.82
Rot. Bonds4

About (6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

(6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118061896) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is (6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118061896
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name(6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4ccc5[nH]ncc5c4)c3c2C1
InChIInChI=1S/C20H21N7O/c1-2-21-20(28)11-3-5-16-14(8-11)17-18(22-10-23-19(17)26-16)25-13-4-6-15-12(7-13)9-24-27-15/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,21,28)(H,24,27)(H2,22,23,25,26)/t11-/m0/s1
InChIKeyKOLJJELCWFKRAN-NSHDSACASA-N
XLogP2.82
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)ethyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695337
N-[3-(dimethylamino)propyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695338
4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695336
4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90032066
(6S)-N-benzyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062117
4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062230
4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride
CID 118061317
(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 118096054
4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062168
4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118060888
(6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062641

Frequently Asked Questions

What is the IUPAC name of (6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of (6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118061896) is (6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for (6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for (6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4ccc5[nH]ncc5c4)c3c2C1.
What is the InChIKey of (6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is KOLJJELCWFKRAN-NSHDSACASA-N. The full InChI is InChI=1S/C20H21N7O/c1-2-21-20(28)11-3-5-16-14(8-11)17-18(22-10-23-19(17)26-16)25-13-4-6-15-12(7-13)9-24-27-15/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,21,28)(H,24,27)(H2,22,23,25,26)/t11-/m0/s1.
What are the key properties of (6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
(6S)-N-ethyl-4-(1H-indazol-5-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 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118061896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).