6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C26H27N7O3 — CID 146222649

IUPAC6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(O)Cn1cc(-c2ccnc(Nc3ccc4c(c3)CCN(C(=O)O)C4)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H27N7O3/c1-26(2,36)16-33-15-21(23(31-33)18-4-3-9-27-13-18)22-7-10-28-24(30-22)29-20-6-5-19-14-32(25(34)35)11-8-17(19)12-20/h3-7,9-10,12-13,15,36H,8,11,14,16H2,1-2H3,(H,34,35)(H,28,29,30)
InChIKeyCCUGKFGXMBVREC-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.95
Rot. Bonds6

About 6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 146222649) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID146222649
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(O)Cn1cc(-c2ccnc(Nc3ccc4c(c3)CCN(C(=O)O)C4)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H27N7O3/c1-26(2,36)16-33-15-21(23(31-33)18-4-3-9-27-13-18)22-7-10-28-24(30-22)29-20-6-5-19-14-32(25(34)35)11-8-17(19)12-20/h3-7,9-10,12-13,15,36H,8,11,14,16H2,1-2H3,(H,34,35)(H,28,29,30)
InChIKeyCCUGKFGXMBVREC-UHFFFAOYSA-N
XLogP3.95
TPSA129.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one
CID 146239613
2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol
CID 142395646
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 142395638
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
CID 142395543
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 135200856
4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid
CID 146222617
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-methylpropan-2-ol
CID 142395521
tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68722684
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 142395487
(4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 142395664
tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 142395344

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 146222649) is 6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)(O)Cn1cc(-c2ccnc(Nc3ccc4c(c3)CCN(C(=O)O)C4)n2)c(-c2cccnc2)n1.
What is the InChIKey of 6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is CCUGKFGXMBVREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-26(2,36)16-33-15-21(23(31-33)18-4-3-9-27-13-18)22-7-10-28-24(30-22)29-20-6-5-19-14-32(25(34)35)11-8-17(19)12-20/h3-7,9-10,12-13,15,36H,8,11,14,16H2,1-2H3,(H,34,35)(H,28,29,30).
What are the key properties of 6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 485.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 146222649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).