(3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C29H33N7O2 — CID 138580720

IUPAC(3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC(C)Oc1nc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n1)CN(C1CC1)CC2
InChIInChI=1S/C29H33N7O2/c1-17(2)38-27-25(12-20-14-36(21-4-5-21)9-7-24(20)33-27)35-28-31-8-6-23(34-28)18-10-19(13-30)26-22(11-18)29(3,16-37)15-32-26/h6,8,10-12,17,21,32,37H,4-5,7,9,14-16H2,1-3H3,(H,31,34,35)/t29-/m1/s1
InChIKeyRNKVENHAUSXFKH-GDLZYMKVSA-N
MW511.63 g/mol
LogP4.14
Rot. Bonds7

About (3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580720) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is (3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID138580720
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name(3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC(C)Oc1nc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n1)CN(C1CC1)CC2
InChIInChI=1S/C29H33N7O2/c1-17(2)38-27-25(12-20-14-36(21-4-5-21)9-7-24(20)33-27)35-28-31-8-6-23(34-28)18-10-19(13-30)26-22(11-18)29(3,16-37)15-32-26/h6,8,10-12,17,21,32,37H,4-5,7,9,14-16H2,1-3H3,(H,31,34,35)/t29-/m1/s1
InChIKeyRNKVENHAUSXFKH-GDLZYMKVSA-N
XLogP4.14
TPSA119.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile with MolForge

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Related Compounds

(3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270628
(3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270954
(3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271143
5-[4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
CID 155527272
2-Methoxy-5-[4-(2-morpholin-4-ylethylamino)quinazolin-6-yl]pyridine-3-carbonitrile
CID 155554125
2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
CID 25062679
2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
CID 25062680
2-[4-[[(1S)-2-methoxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
CID 25062942
US8962609, Dmx-61
CID 66685059
3-(2,2-difluoroethyl)-5-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580555
(3R)-5-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428077
US20230399327, Example 44
CID 163272400

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580720) is (3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC(C)Oc1nc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n1)CN(C1CC1)CC2.
What is the InChIKey of (3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is RNKVENHAUSXFKH-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-17(2)38-27-25(12-20-14-36(21-4-5-21)9-7-24(20)33-27)35-28-31-8-6-23(34-28)18-10-19(13-30)26-22(11-18)29(3,16-37)15-32-26/h6,8,10-12,17,21,32,37H,4-5,7,9,14-16H2,1-3H3,(H,31,34,35)/t29-/m1/s1.
What are the key properties of (3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 511.63 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-[(6-cyclopropyl-2-propan-2-yloxy-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).