tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C31H41N7O5 — CID 166056854

IUPACtert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILES[C-]#[N+]CC1CN(c2nc(OCC3CCCN3C)nc3c2CN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H41N7O5/c1-31(2,3)43-29(39)37-18-25-26(19-37)33-28(41-21-23-12-9-13-35(23)5)34-27(25)36-14-15-38(24(17-36)16-32-4)30(40)42-20-22-10-7-6-8-11-22/h6-8,10-11,23-24H,9,12-21H2,1-3,5H3
InChIKeyCZZHDCCMNNQMJH-UHFFFAOYSA-N
MW591.71 g/mol
LogP3.95
Rot. Bonds7

About tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 166056854) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID166056854
Molecular FormulaC31H41N7O5
Molecular Weight591.71 g/mol
Exact Mass591.32
IUPAC Nametert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILES[C-]#[N+]CC1CN(c2nc(OCC3CCCN3C)nc3c2CN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H41N7O5/c1-31(2,3)43-29(39)37-18-25-26(19-37)33-28(41-21-23-12-9-13-35(23)5)34-27(25)36-14-15-38(24(17-36)16-32-4)30(40)42-20-22-10-7-6-8-11-22/h6-8,10-11,23-24H,9,12-21H2,1-3,5H3
InChIKeyCZZHDCCMNNQMJH-UHFFFAOYSA-N
XLogP3.95
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
CID 158122537
benzyl (2R)-4-[8-(2-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 158302383
benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
CID 157371470
benzyl (2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851545
benzyl (2R)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851523
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
tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851294
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-[7-(2-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851814
tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851592
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
tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is [C-]#[N+]CC1CN(c2nc(OCC3CCCN3C)nc3c2CN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is CZZHDCCMNNQMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O5/c1-31(2,3)43-29(39)37-18-25-26(19-37)33-28(41-21-23-12-9-13-35(23)5)34-27(25)36-14-15-38(24(17-36)16-32-4)30(40)42-20-22-10-7-6-8-11-22/h6-8,10-11,23-24H,9,12-21H2,1-3,5H3.
What are the key properties of tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166056854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).