tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C17H23ClN6O2 — CID 162467081

IUPACtert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCN[C@@H](CC#N)C3)c2C1
InChIInChI=1S/C17H23ClN6O2/c1-17(2,3)26-16(25)24-9-12-13(10-24)21-15(18)22-14(12)23-7-6-20-11(8-23)4-5-19/h11,20H,4,6-10H2,1-3H3/t11-/m0/s1
InChIKeyZCZWNTDOMPWXGO-NSHDSACASA-N
MW378.86 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 162467081) has the molecular formula C17H23ClN6O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID162467081
Molecular FormulaC17H23ClN6O2
Molecular Weight378.86 g/mol
Exact Mass378.16
IUPAC Nametert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCN[C@@H](CC#N)C3)c2C1
InChIInChI=1S/C17H23ClN6O2/c1-17(2,3)26-16(25)24-9-12-13(10-24)21-15(18)22-14(12)23-7-6-20-11(8-23)4-5-19/h11,20H,4,6-10H2,1-3H3/t11-/m0/s1
InChIKeyZCZWNTDOMPWXGO-NSHDSACASA-N
XLogP2.07
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023393
Tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174329492
tert-butyl 4-amino-2-(trifluoromethyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 178201014
Tert-butyl 4-amino-5H-pyrrolo[3,4-D]pyrimidine-6(7H)-carboxylate
CID 58478389
2-Chloro-4-dimethylamino-5,7-dihydro-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid tert-butyl ester
CID 59493807
4-Dimethylamino-5,7-dihydro-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid tert-butyl ester
CID 59493884
tert-butyl 7-(2-amino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 68109839
1-[4-(4-Amino-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)piperazin-1-yl]ethanone
CID 68723659
Tert-butyl 2-chloro-4-morpholino-5H-pyrrolo[3,4-D]pyrimidine-6(7H)-carboxylate
CID 71540665
tert-Butyl 4-amino-2-methyl-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 82382776
6-acetyl-4-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine bis acetic acid salt
CID 86647787
(S)-tert-butyl 2-chloro-4-(3-methylmorpholino)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 86663148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 162467081) is tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCN[C@@H](CC#N)C3)c2C1.
What is the InChIKey of tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is ZCZWNTDOMPWXGO-NSHDSACASA-N. The full InChI is InChI=1S/C17H23ClN6O2/c1-17(2,3)26-16(25)24-9-12-13(10-24)21-15(18)22-14(12)23-7-6-20-11(8-23)4-5-19/h11,20H,4,6-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 162467081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).