2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C21H22FN5O2 — CID 90025458

IUPAC2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCOc1ccc(F)cc1Nc1nc(C2CC2)nc2[nH]c3c(c12)CC(C(N)=O)CC3
InChIInChI=1S/C21H22FN5O2/c1-29-16-7-5-12(22)9-15(16)25-21-17-13-8-11(18(23)28)4-6-14(13)24-20(17)26-19(27-21)10-2-3-10/h5,7,9-11H,2-4,6,8H2,1H3,(H2,23,28)(H2,24,25,26,27)
InChIKeyXVFQDBRIGZDGQV-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.32
Rot. Bonds5

About 2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 90025458) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID90025458
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCOc1ccc(F)cc1Nc1nc(C2CC2)nc2[nH]c3c(c12)CC(C(N)=O)CC3
InChIInChI=1S/C21H22FN5O2/c1-29-16-7-5-12(22)9-15(16)25-21-17-13-8-11(18(23)28)4-6-14(13)24-20(17)26-19(27-21)10-2-3-10/h5,7,9-11H,2-4,6,8H2,1H3,(H2,23,28)(H2,24,25,26,27)
InChIKeyXVFQDBRIGZDGQV-UHFFFAOYSA-N
XLogP3.32
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 72549732
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(5-fluoro-2-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 159568357
4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 90015656
4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
(6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062468
4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062855
N-(5-chloro-2-methoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203782
4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 123501168
(6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062477
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 158961107
4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062656
4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062583

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 90025458) is 2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is COc1ccc(F)cc1Nc1nc(C2CC2)nc2[nH]c3c(c12)CC(C(N)=O)CC3.
What is the InChIKey of 2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is XVFQDBRIGZDGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-29-16-7-5-12(22)9-15(16)25-21-17-13-8-11(18(23)28)4-6-14(13)24-20(17)26-19(27-21)10-2-3-10/h5,7,9-11H,2-4,6,8H2,1H3,(H2,23,28)(H2,24,25,26,27).
What are the key properties of 2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(5-fluoro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 90025458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).