4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

C28H29N7O5 — CID 175291248

IUPAC4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESC[C@@H](Oc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CN(C(=O)O)C2)c1ccncc1
InChIInChI=1S/C28H29N7O5/c1-19(21-8-11-30-12-9-21)40-26-31-24-17-34(27(36)37)16-23(24)25(32-26)33-13-14-35(22(15-33)7-10-29)28(38)39-18-20-5-3-2-4-6-20/h2-6,8-9,11-12,19,22H,7,13-18H2,1H3,(H,36,37)/t19-,22?/m1/s1
InChIKeyKLEPECFEXYRSIO-LCQOSCCDSA-N
MW543.58 g/mol
LogP3.75
Rot. Bonds7

About 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (PubChem CID 175291248) has the molecular formula C28H29N7O5 and a molecular weight of 543.58 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
PubChem CID175291248
Molecular FormulaC28H29N7O5
Molecular Weight543.58 g/mol
Exact Mass543.22
IUPAC Name4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESC[C@@H](Oc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CN(C(=O)O)C2)c1ccncc1
InChIInChI=1S/C28H29N7O5/c1-19(21-8-11-30-12-9-21)40-26-31-24-17-34(27(36)37)16-23(24)25(32-26)33-13-14-35(22(15-33)7-10-29)28(38)39-18-20-5-3-2-4-6-20/h2-6,8-9,11-12,19,22H,7,13-18H2,1H3,(H,36,37)/t19-,22?/m1/s1
InChIKeyKLEPECFEXYRSIO-LCQOSCCDSA-N
XLogP3.75
TPSA145.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134325896
4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134326601
benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164900231
benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175579694
benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175081882
benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156693163
benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane
CID 145405071
benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175579599
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519839
2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid
CID 175579830

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (CID 175291248) is 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is C[C@@H](Oc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CN(C(=O)O)C2)c1ccncc1.
What is the InChIKey of 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The InChIKey is KLEPECFEXYRSIO-LCQOSCCDSA-N. The full InChI is InChI=1S/C28H29N7O5/c1-19(21-8-11-30-12-9-21)40-26-31-24-17-34(27(36)37)16-23(24)25(32-26)33-13-14-35(22(15-33)7-10-29)28(38)39-18-20-5-3-2-4-6-20/h2-6,8-9,11-12,19,22H,7,13-18H2,1H3,(H,36,37)/t19-,22?/m1/s1.
What are the key properties of 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid has a molecular weight of 543.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175291248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).