5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C24H29N7O2 — CID 145427921

IUPAC5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC(C)(C)c1cc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)n(CCO)n1
InChIInChI=1S/C24H29N7O2/c1-23(2,3)19-11-20(31(30-19)7-8-32)29-22-26-6-5-18(28-22)15-9-16(12-25)21-17(10-15)24(4,14-33)13-27-21/h5-6,9-11,27,32-33H,7-8,13-14H2,1-4H3,(H,26,28,29)
InChIKeyXUDWCHYMHNWGQT-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.92
Rot. Bonds6

About 5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 145427921) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID145427921
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC(C)(C)c1cc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)n(CCO)n1
InChIInChI=1S/C24H29N7O2/c1-23(2,3)19-11-20(31(30-19)7-8-32)29-22-26-6-5-18(28-22)15-9-16(12-25)21-17(10-15)24(4,14-33)13-27-21/h5-6,9-11,27,32-33H,7-8,13-14H2,1-4H3,(H,26,28,29)
InChIKeyXUDWCHYMHNWGQT-UHFFFAOYSA-N
XLogP2.92
TPSA131.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-3-(hydroxymethyl)-5-[2-[[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146572454
5-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428116
5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146569733
(3R)-5-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 162679935
5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N,1-trimethylpyrazole-3-carboxamide
CID 145428092
(3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145427893
5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428089
5-[2-[[3-chloro-1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146569783
CID 153281585
CID 153281585
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
(3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428148
(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-2-[[(2S)-4-methylmorpholin-2-yl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428218

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 145427921) is 5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC(C)(C)c1cc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)n(CCO)n1.
What is the InChIKey of 5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is XUDWCHYMHNWGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-23(2,3)19-11-20(31(30-19)7-8-32)29-22-26-6-5-18(28-22)15-9-16(12-25)21-17(10-15)24(4,14-33)13-27-21/h5-6,9-11,27,32-33H,7-8,13-14H2,1-4H3,(H,26,28,29).
What are the key properties of 5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 447.54 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145427921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).