1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C19H23F2N5O — CID 146343892

IUPAC1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4[C@H](C)C4(F)F)c23)CC[C@@H]1C
InChIInChI=1S/C19H23F2N5O/c1-4-14(27)26-8-12(6-5-10(26)2)25-18-15-13(16-11(3)19(16,20)21)7-22-17(15)23-9-24-18/h4,7,9-12,16H,1,5-6,8H2,2-3H3,(H2,22,23,24,25)/t10-,11-,12+,16-/m0/s1
InChIKeyAMLXEUSZAUZKOB-OVZMXSCWSA-N
MW375.42 g/mol
LogP3.30
Rot. Bonds4

About 1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 146343892) has the molecular formula C19H23F2N5O and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID146343892
Molecular FormulaC19H23F2N5O
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Name1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4[C@H](C)C4(F)F)c23)CC[C@@H]1C
InChIInChI=1S/C19H23F2N5O/c1-4-14(27)26-8-12(6-5-10(26)2)25-18-15-13(16-11(3)19(16,20)21)7-22-17(15)23-9-24-18/h4,7,9-12,16H,1,5-6,8H2,2-3H3,(H2,22,23,24,25)/t10-,11-,12+,16-/m0/s1
InChIKeyAMLXEUSZAUZKOB-OVZMXSCWSA-N
XLogP3.30
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 146343892) is 1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4[C@H](C)C4(F)F)c23)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is AMLXEUSZAUZKOB-OVZMXSCWSA-N. The full InChI is InChI=1S/C19H23F2N5O/c1-4-14(27)26-8-12(6-5-10(26)2)25-18-15-13(16-11(3)19(16,20)21)7-22-17(15)23-9-24-18/h4,7,9-12,16H,1,5-6,8H2,2-3H3,(H2,22,23,24,25)/t10-,11-,12+,16-/m0/s1.
What are the key properties of 1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 375.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-[[5-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146343892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).