tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C24H27ClN6O4 — CID 162467077

IUPACtert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCN(C(=O)OCc4ccccc4)[C@@H](C#N)C3)c2C1
InChIInChI=1S/C24H27ClN6O4/c1-24(2,3)35-22(32)30-13-18-19(14-30)27-21(25)28-20(18)29-9-10-31(17(11-26)12-29)23(33)34-15-16-7-5-4-6-8-16/h4-8,17H,9-10,12-15H2,1-3H3/t17-/m0/s1
InChIKeyCDSOPBJQPVMIDB-KRWDZBQOSA-N
MW498.97 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 162467077) has the molecular formula C24H27ClN6O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID162467077
Molecular FormulaC24H27ClN6O4
Molecular Weight498.97 g/mol
Exact Mass498.18
IUPAC Nametert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCN(C(=O)OCc4ccccc4)[C@@H](C#N)C3)c2C1
InChIInChI=1S/C24H27ClN6O4/c1-24(2,3)35-22(32)30-13-18-19(14-30)27-21(25)28-20(18)29-9-10-31(17(11-26)12-29)23(33)34-15-16-7-5-4-6-8-16/h4-8,17H,9-10,12-15H2,1-3H3/t17-/m0/s1
InChIKeyCDSOPBJQPVMIDB-KRWDZBQOSA-N
XLogP3.73
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-chloro-4-[(3S)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 140851819
2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
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
tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 166056854
tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170355611
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
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
tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 140851593
tert-butyl 4-[6-benzyl-2-chloro-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156843179
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate
CID 163269517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 162467077) is tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCN(C(=O)OCc4ccccc4)[C@@H](C#N)C3)c2C1.
What is the InChIKey of tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is CDSOPBJQPVMIDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27ClN6O4/c1-24(2,3)35-22(32)30-13-18-19(14-30)27-21(25)28-20(18)29-9-10-31(17(11-26)12-29)23(33)34-15-16-7-5-4-6-8-16/h4-8,17H,9-10,12-15H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 498.97 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 162467077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).