(2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C30H35BrN8O3 — CID 146425242

IUPAC(2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCCN(c1nccc3cccc(Br)c13)C2
InChIInChI=1S/C30H35BrN8O3/c1-36-13-3-6-22(36)19-42-29-34-25-18-37(28-26-20(10-12-33-28)5-2-8-24(26)31)14-4-7-23(25)27(35-29)38-15-16-39(30(40)41)21(17-38)9-11-32/h2,5,8,10,12,21-22H,3-4,6-7,9,13-19H2,1H3,(H,40,41)/t21-,22-/m0/s1
InChIKeyVCTOMTYSFNFAOM-VXKWHMMOSA-N
MW635.57 g/mol
LogP4.30
Rot. Bonds6

About (2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 146425242) has the molecular formula C30H35BrN8O3 and a molecular weight of 635.57 g/mol. Its IUPAC name is (2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID146425242
Molecular FormulaC30H35BrN8O3
Molecular Weight635.57 g/mol
Exact Mass634.20
IUPAC Name(2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCCN(c1nccc3cccc(Br)c13)C2
InChIInChI=1S/C30H35BrN8O3/c1-36-13-3-6-22(36)19-42-29-34-25-18-37(28-26-20(10-12-33-28)5-2-8-24(26)31)14-4-7-23(25)27(35-29)38-15-16-39(30(40)41)21(17-38)9-11-32/h2,5,8,10,12,21-22H,3-4,6-7,9,13-19H2,1H3,(H,40,41)/t21-,22-/m0/s1
InChIKeyVCTOMTYSFNFAOM-VXKWHMMOSA-N
XLogP4.30
TPSA121.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid with MolForge

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Related Compounds

2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 134326149
2-(cyanomethyl)-4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175579548
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[2-(trifluoromethyl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 138611082
2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 175546877
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 166819110
2-[(2S)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 164968559
2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[2-(trifluoromethyl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 175546870
2-[1-[(E)-but-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 134326606
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile
CID 175130463
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851380
2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175291195
8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
CID 146517152

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 146425242) is (2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCCN(c1nccc3cccc(Br)c13)C2.
What is the InChIKey of (2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is VCTOMTYSFNFAOM-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H35BrN8O3/c1-36-13-3-6-22(36)19-42-29-34-25-18-37(28-26-20(10-12-33-28)5-2-8-24(26)31)14-4-7-23(25)27(35-29)38-15-16-39(30(40)41)21(17-38)9-11-32/h2,5,8,10,12,21-22H,3-4,6-7,9,13-19H2,1H3,(H,40,41)/t21-,22-/m0/s1.
What are the key properties of (2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 635.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 146425242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).