(5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

C29H31N7O — CID 164587108

IUPAC(5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESCC(C)(O)[C@H]1CCN(c2cc(-n3ncc4ccc(N[C@@H]5CCCc6c(C#N)cccc65)cc43)ncn2)C1
InChIInChI=1S/C29H31N7O/c1-29(2,37)21-11-12-35(17-21)27-14-28(32-18-31-27)36-26-13-22(10-9-20(26)16-33-36)34-25-8-4-6-23-19(15-30)5-3-7-24(23)25/h3,5,7,9-10,13-14,16,18,21,25,34,37H,4,6,8,11-12,17H2,1-2H3/t21-,25+/m0/s1
InChIKeyYUPPYWYAGBZKFP-SQJMNOBHSA-N
MW493.62 g/mol
LogP4.77
Rot. Bonds5

About (5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

(5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (PubChem CID 164587108) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is (5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name(5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
PubChem CID164587108
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name(5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESCC(C)(O)[C@H]1CCN(c2cc(-n3ncc4ccc(N[C@@H]5CCCc6c(C#N)cccc65)cc43)ncn2)C1
InChIInChI=1S/C29H31N7O/c1-29(2,37)21-11-12-35(17-21)27-14-28(32-18-31-27)36-26-13-22(10-9-20(26)16-33-36)34-25-8-4-6-23-19(15-30)5-3-7-24(23)25/h3,5,7,9-10,13-14,16,18,21,25,34,37H,4,6,8,11-12,17H2,1-2H3/t21-,25+/m0/s1
InChIKeyYUPPYWYAGBZKFP-SQJMNOBHSA-N
XLogP4.77
TPSA102.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile with MolForge

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Related Compounds

1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 164587087
1-[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 164587041
(5S)-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-1-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164586702
1-methoxy-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164587440
(5S)-5-[[1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164587411
(5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
CID 164586997
(2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 138550516
2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 172899335
(2S)-2-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 138550614
1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile
CID 138550588
5-[1-[6-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
CID 163646776
2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 139028630

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of (5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (CID 164587108) is (5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for (5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for (5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is CC(C)(O)[C@H]1CCN(c2cc(-n3ncc4ccc(N[C@@H]5CCCc6c(C#N)cccc65)cc43)ncn2)C1.
What is the InChIKey of (5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is YUPPYWYAGBZKFP-SQJMNOBHSA-N. The full InChI is InChI=1S/C29H31N7O/c1-29(2,37)21-11-12-35(17-21)27-14-28(32-18-31-27)36-26-13-22(10-9-20(26)16-33-36)34-25-8-4-6-23-19(15-30)5-3-7-24(23)25/h3,5,7,9-10,13-14,16,18,21,25,34,37H,4,6,8,11-12,17H2,1-2H3/t21-,25+/m0/s1.
What are the key properties of (5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
(5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 493.62 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 164587108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).