(2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C29H32FN9O3 — CID 155211186

IUPAC(2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1ccc2cnn(C)c2c1-c1ncc2c(N3CCN(C(=O)O)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1F
InChIInChI=1S/C29H32FN9O3/c1-17-6-7-18-13-33-37(3)26(18)22(17)25-23(30)24-21(14-32-25)27(35-28(34-24)42-16-20-5-4-10-36(20)2)38-11-12-39(29(40)41)19(15-38)8-9-31/h6-7,13-14,19-20H,4-5,8,10-12,15-16H2,1-3H3,(H,40,41)/t19-,20-/m0/s1
InChIKeyQSEPPEYVCRUOPQ-PMACEKPBSA-N
MW573.63 g/mol
LogP3.58
Rot. Bonds6

About (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 155211186) has the molecular formula C29H32FN9O3 and a molecular weight of 573.63 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID155211186
Molecular FormulaC29H32FN9O3
Molecular Weight573.63 g/mol
Exact Mass573.26
IUPAC Name(2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1ccc2cnn(C)c2c1-c1ncc2c(N3CCN(C(=O)O)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1F
InChIInChI=1S/C29H32FN9O3/c1-17-6-7-18-13-33-37(3)26(18)22(17)25-23(30)24-21(14-32-25)27(35-28(34-24)42-16-20-5-4-10-36(20)2)38-11-12-39(29(40)41)19(15-38)8-9-31/h6-7,13-14,19-20H,4-5,8,10-12,15-16H2,1-3H3,(H,40,41)/t19-,20-/m0/s1
InChIKeyQSEPPEYVCRUOPQ-PMACEKPBSA-N
XLogP3.58
TPSA136.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(2S)-4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 154644454
2-[(2S)-4-[8-fluoro-7-(2-fluorophenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175819142
4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310677
2-[(2S)-4-[8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 171413624
tert-butyl (2S)-4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644422
2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 171413646
4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211336
2-[(2S)-4-[8-fluoro-7-(4-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170360831
benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate
CID 155233431
2-[(2S)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170449069
2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167139210
(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155210991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 155211186) is (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1ccc2cnn(C)c2c1-c1ncc2c(N3CCN(C(=O)O)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1F.
What is the InChIKey of (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is QSEPPEYVCRUOPQ-PMACEKPBSA-N. The full InChI is InChI=1S/C29H32FN9O3/c1-17-6-7-18-13-33-37(3)26(18)22(17)25-23(30)24-21(14-32-25)27(35-28(34-24)42-16-20-5-4-10-36(20)2)38-11-12-39(29(40)41)19(15-38)8-9-31/h6-7,13-14,19-20H,4-5,8,10-12,15-16H2,1-3H3,(H,40,41)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
(2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 573.63 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155211186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).