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

C20H25F2N5O — CID 146343874

IUPAC1-[(2S,5R)-5-[[5-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-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]4C(C)(C)C4(F)F)c23)CC[C@@H]1C
InChIInChI=1S/C20H25F2N5O/c1-5-14(28)27-9-12(7-6-11(27)2)26-18-15-13(8-23-17(15)24-10-25-18)16-19(3,4)20(16,21)22/h5,8,10-12,16H,1,6-7,9H2,2-4H3,(H2,23,24,25,26)/t11-,12+,16+/m0/s1
InChIKeyHKLDOPMCCOCUEV-HWWQOWPSSA-N
MW389.45 g/mol
LogP3.69
Rot. Bonds4

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

1-[(2S,5R)-5-[[5-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 146343874) has the molecular formula C20H25F2N5O and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-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-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID146343874
Molecular FormulaC20H25F2N5O
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name1-[(2S,5R)-5-[[5-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-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]4C(C)(C)C4(F)F)c23)CC[C@@H]1C
InChIInChI=1S/C20H25F2N5O/c1-5-14(28)27-9-12(7-6-11(27)2)26-18-15-13(8-23-17(15)24-10-25-18)16-19(3,4)20(16,21)22/h5,8,10-12,16H,1,6-7,9H2,2-4H3,(H2,23,24,25,26)/t11-,12+,16+/m0/s1
InChIKeyHKLDOPMCCOCUEV-HWWQOWPSSA-N
XLogP3.69
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.69
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-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-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-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 146343874) is 1-[(2S,5R)-5-[[5-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-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-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-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-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-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]4C(C)(C)C4(F)F)c23)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-5-[[5-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is HKLDOPMCCOCUEV-HWWQOWPSSA-N. The full InChI is InChI=1S/C20H25F2N5O/c1-5-14(28)27-9-12(7-6-11(27)2)26-18-15-13(8-23-17(15)24-10-25-18)16-19(3,4)20(16,21)22/h5,8,10-12,16H,1,6-7,9H2,2-4H3,(H2,23,24,25,26)/t11-,12+,16+/m0/s1.
What are the key properties of 1-[(2S,5R)-5-[[5-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(2S,5R)-5-[[5-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 389.45 g/mol, XLogP of 3.69, 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-[(1R)-2,2-difluoro-3,3-dimethylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146343874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).