1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde

C19H17ClN6O — CID 86698988

IUPAC1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1C=O
InChIInChI=1S/C19H17ClN6O/c1-11-13(10-27)9-26(24-11)17-6-7-21-19(23-17)22-14-4-5-16-15(8-14)18(20)12(2)25(16)3/h4-10H,1-3H3,(H,21,22,23)
InChIKeyGGTNRRAZYSOLBF-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.98
Rot. Bonds4

About 1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde

1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde (PubChem CID 86698988) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde
PubChem CID86698988
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1C=O
InChIInChI=1S/C19H17ClN6O/c1-11-13(10-27)9-26(24-11)17-6-7-21-19(23-17)22-14-4-5-16-15(8-14)18(20)12(2)25(16)3/h4-10H,1-3H3,(H,21,22,23)
InChIKeyGGTNRRAZYSOLBF-UHFFFAOYSA-N
XLogP3.98
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl-ethylamino]propan-1-ol
CID 78153433
1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol
CID 78153215
3-methyl-1-[2-(3-methyl-5-nitroanilino)pyrimidin-4-yl]pyrazole-4-carbaldehyde
CID 121269077
5-[[4-[4-[(4-hydroxy-4-methyl-1,2-oxazolidin-2-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindole-3-carbaldehyde
CID 174989807
5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-propan-2-ylindole-3-carbaldehyde
CID 174990076
1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
CID 170175407
5-[[4-[3-cyclopropyl-4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-1-ethylindole-3-carbaldehyde
CID 174988036
cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]methanone
CID 71698401
1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
CID 58513626
2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone
CID 144835839
5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 123140981
1-(2,2-difluoroethyl)-5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indole-3-carbaldehyde
CID 174987977

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde (CID 86698988) is 1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1C=O.
What is the InChIKey of 1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde?
The InChIKey is GGTNRRAZYSOLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-11-13(10-27)9-26(24-11)17-6-7-21-19(23-17)22-14-4-5-16-15(8-14)18(20)12(2)25(16)3/h4-10H,1-3H3,(H,21,22,23).
What are the key properties of 1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde?
1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde has a molecular weight of 380.84 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 86698988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).