2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C30H34FN7O3 — CID 134326179

IUPAC2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CC[C@@H](F)[C@H]1COc1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
InChIInChI=1S/C30H34FN7O3/c1-35-13-11-24(31)27(35)19-41-29-33-25-18-36(26-8-4-6-20-5-2-3-7-22(20)26)14-10-23(25)28(34-29)37-15-16-38(30(39)40)21(17-37)9-12-32/h2-8,21,24,27H,9-11,13-19H2,1H3,(H,39,40)/t21?,24-,27-/m1/s1
InChIKeyPSPZOFKTKNSVCD-ZQTWGCLLSA-N
MW559.65 g/mol
LogP3.70
Rot. Bonds6

About 2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 134326179) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID134326179
Molecular FormulaC30H34FN7O3
Molecular Weight559.65 g/mol
Exact Mass559.27
IUPAC Name2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CC[C@@H](F)[C@H]1COc1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
InChIInChI=1S/C30H34FN7O3/c1-35-13-11-24(31)27(35)19-41-29-33-25-18-36(26-8-4-6-20-5-2-3-7-22(20)26)14-10-23(25)28(34-29)37-15-16-38(30(39)40)21(17-37)9-12-32/h2-8,21,24,27H,9-11,13-19H2,1H3,(H,39,40)/t21?,24-,27-/m1/s1
InChIKeyPSPZOFKTKNSVCD-ZQTWGCLLSA-N
XLogP3.70
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-4-[2-[[(2R,3S)-3-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134325770
(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 134325649
2-[4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 134326181
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
(2S)-2-(cyanomethyl)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175104886
(2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 139578877
(2S)-2-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175098238
2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 139579362
2-[(2S)-1-(4-hydroxybut-2-ynoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611014
2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164704868
2-[(2S)-4-[2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 142595510
2-[(2S)-4-[2-[[(2R,5R)-4,5-dimethylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134325822

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 134326179) is 2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN1CC[C@@H](F)[C@H]1COc1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.
What is the InChIKey of 2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is PSPZOFKTKNSVCD-ZQTWGCLLSA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-35-13-11-24(31)27(35)19-41-29-33-25-18-36(26-8-4-6-20-5-2-3-7-22(20)26)14-10-23(25)28(34-29)37-15-16-38(30(39)40)21(17-37)9-12-32/h2-8,21,24,27H,9-11,13-19H2,1H3,(H,39,40)/t21?,24-,27-/m1/s1.
What are the key properties of 2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 559.65 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-4-[2-[[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134326179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).