[2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C27H22F2N6O2 — CID 58485680

IUPAC[2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(N[C@@H](C)c5ccc(F)cc5)c34)c(F)n2)cn1
InChIInChI=1S/C27H22F2N6O2/c1-15(17-4-6-18(28)7-5-17)34-27-23-21(13-31-26(23)32-14-33-27)24(36)20-9-8-19(35-25(20)29)11-16-3-10-22(37-2)30-12-16/h3-10,12-15H,11H2,1-2H3,(H2,31,32,33,34)/t15-/m0/s1
InChIKeySPOGCNAABIWKJD-HNNXBMFYSA-N
MW500.51 g/mol
LogP5.03
Rot. Bonds8

About [2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485680) has the molecular formula C27H22F2N6O2 and a molecular weight of 500.51 g/mol. Its IUPAC name is [2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485680
Molecular FormulaC27H22F2N6O2
Molecular Weight500.51 g/mol
Exact Mass500.18
IUPAC Name[2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(N[C@@H](C)c5ccc(F)cc5)c34)c(F)n2)cn1
InChIInChI=1S/C27H22F2N6O2/c1-15(17-4-6-18(28)7-5-17)34-27-23-21(13-31-26(23)32-14-33-27)24(36)20-9-8-19(35-25(20)29)11-16-3-10-22(37-2)30-12-16/h3-10,12-15H,11H2,1-2H3,(H2,31,32,33,34)/t15-/m0/s1
InChIKeySPOGCNAABIWKJD-HNNXBMFYSA-N
XLogP5.03
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485680) is [2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is COc1ccc(Cc2ccc(C(=O)c3c[nH]c4ncnc(N[C@@H](C)c5ccc(F)cc5)c34)c(F)n2)cn1.
What is the InChIKey of [2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is SPOGCNAABIWKJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H22F2N6O2/c1-15(17-4-6-18(28)7-5-17)34-27-23-21(13-31-26(23)32-14-33-27)24(36)20-9-8-19(35-25(20)29)11-16-3-10-22(37-2)30-12-16/h3-10,12-15H,11H2,1-2H3,(H2,31,32,33,34)/t15-/m0/s1.
What are the key properties of [2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 500.51 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[(6-methoxy-3-pyridinyl)methyl]-3-pyridinyl]-[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).