1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one

C27H35N7O3 — CID 118913336

IUPAC1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one
SMILESCOC(CC(N=O)C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1)c1ccccc1
InChIInChI=1S/C27H35N7O3/c1-18-16-34-25(29-26(18)32-13-11-20(28)17-32)15-21(30-34)23-10-6-7-12-33(23)27(35)22(31-36)14-24(37-2)19-8-4-3-5-9-19/h3-5,8-9,15-16,20,22-24H,6-7,10-14,17,28H2,1-2H3/t20-,22?,23-,24?/m0/s1
InChIKeyOXVXNNXTPQMURG-USGHRTRXSA-N
MW505.62 g/mol
LogP3.54
Rot. Bonds8

About 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one

1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one (PubChem CID 118913336) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one
PubChem CID118913336
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Name1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one
SMILESCOC(CC(N=O)C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1)c1ccccc1
InChIInChI=1S/C27H35N7O3/c1-18-16-34-25(29-26(18)32-13-11-20(28)17-32)15-21(30-34)23-10-6-7-12-33(23)27(35)22(31-36)14-24(37-2)19-8-4-3-5-9-19/h3-5,8-9,15-16,20,22-24H,6-7,10-14,17,28H2,1-2H3/t20-,22?,23-,24?/m0/s1
InChIKeyOXVXNNXTPQMURG-USGHRTRXSA-N
XLogP3.54
TPSA118.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one (CID 118913336) is 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one is COC(CC(N=O)C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one?
The InChIKey is OXVXNNXTPQMURG-USGHRTRXSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-18-16-34-25(29-26(18)32-13-11-20(28)17-32)15-21(30-34)23-10-6-7-12-33(23)27(35)22(31-36)14-24(37-2)19-8-4-3-5-9-19/h3-5,8-9,15-16,20,22-24H,6-7,10-14,17,28H2,1-2H3/t20-,22?,23-,24?/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one?
1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one has a molecular weight of 505.62 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-methoxy-2-nitroso-4-phenylbutan-1-one is sourced from PubChem (CID 118913336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).