[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone

C25H33F2N6OP — CID 131996405

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3=C(C(F)(F)P)C=CC(C)C3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C25H33F2N6OP/c1-15-6-7-19(25(26,27)35)18(11-15)24(34)32-9-4-3-5-21(32)20-12-22-29-23(16(2)13-33(22)30-20)31-10-8-17(28)14-31/h6-7,12-13,15,17,21H,3-5,8-11,14,28,35H2,1-2H3/t15?,17-,21-/m0/s1
InChIKeyMOUCUIWLJXTIHI-DJYSHGJYSA-N
MW502.55 g/mol
LogP3.99
Rot. Bonds4

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone (PubChem CID 131996405) has the molecular formula C25H33F2N6OP and a molecular weight of 502.55 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone
PubChem CID131996405
Molecular FormulaC25H33F2N6OP
Molecular Weight502.55 g/mol
Exact Mass502.24
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3=C(C(F)(F)P)C=CC(C)C3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C25H33F2N6OP/c1-15-6-7-19(25(26,27)35)18(11-15)24(34)32-9-4-3-5-21(32)20-12-22-29-23(16(2)13-33(22)30-20)31-10-8-17(28)14-31/h6-7,12-13,15,17,21H,3-5,8-11,14,28,35H2,1-2H3/t15?,17-,21-/m0/s1
InChIKeyMOUCUIWLJXTIHI-DJYSHGJYSA-N
XLogP3.99
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone (CID 131996405) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)C3=C(C(F)(F)P)C=CC(C)C3)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone?
The InChIKey is MOUCUIWLJXTIHI-DJYSHGJYSA-N. The full InChI is InChI=1S/C25H33F2N6OP/c1-15-6-7-19(25(26,27)35)18(11-15)24(34)32-9-4-3-5-21(32)20-12-22-29-23(16(2)13-33(22)30-20)31-10-8-17(28)14-31/h6-7,12-13,15,17,21H,3-5,8-11,14,28,35H2,1-2H3/t15?,17-,21-/m0/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone has a molecular weight of 502.55 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-[difluoro(phosphanyl)methyl]-5-methylcyclohexa-1,3-dien-1-yl]methanone is sourced from PubChem (CID 131996405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).