(3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

C27H30N6O2 — CID 138580786

IUPAC(3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n1)CCN(C)CC2
InChIInChI=1S/C27H30N6O2/c1-27(16-34)15-30-25-20(14-28)10-19(11-21(25)27)22-4-7-29-26(31-22)32-23-12-17-5-8-33(2)9-6-18(17)13-24(23)35-3/h4,7,10-13,30,34H,5-6,8-9,15-16H2,1-3H3,(H,29,31,32)/t27-/m1/s1
InChIKeyFCZZJZPIJAAPAS-HHHXNRCGSA-N
MW470.58 g/mol
LogP3.47
Rot. Bonds5

About (3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580786) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID138580786
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name(3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n1)CCN(C)CC2
InChIInChI=1S/C27H30N6O2/c1-27(16-34)15-30-25-20(14-28)10-19(11-21(25)27)22-4-7-29-26(31-22)32-23-12-17-5-8-33(2)9-6-18(17)13-24(23)35-3/h4,7,10-13,30,34H,5-6,8-9,15-16H2,1-3H3,(H,29,31,32)/t27-/m1/s1
InChIKeyFCZZJZPIJAAPAS-HHHXNRCGSA-N
XLogP3.47
TPSA106.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580786) is (3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is COc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n1)CCN(C)CC2.
What is the InChIKey of (3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is FCZZJZPIJAAPAS-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-27(16-34)15-30-25-20(14-28)10-19(11-21(25)27)22-4-7-29-26(31-22)32-23-12-17-5-8-33(2)9-6-18(17)13-24(23)35-3/h4,7,10-13,30,34H,5-6,8-9,15-16H2,1-3H3,(H,29,31,32)/t27-/m1/s1.
What are the key properties of (3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 470.58 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).