5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide

C26H29FN8O — CID 58057887

IUPAC5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)C)nc5)ncnc43)CC2)nc1
InChIInChI=1S/C26H29FN8O/c1-4-17-12-29-26(30-13-17)34-9-7-19(8-10-34)35-15-20(27)23-22(31-16-32-24(23)35)11-18-5-6-21(28-14-18)25(36)33(2)3/h5-6,12-16,19H,4,7-11H2,1-3H3
InChIKeyMRLKFSQACUSPRA-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.45
Rot. Bonds6

About 5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide

5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 58057887) has the molecular formula C26H29FN8O and a molecular weight of 488.57 g/mol. Its IUPAC name is 5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID58057887
Molecular FormulaC26H29FN8O
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)C)nc5)ncnc43)CC2)nc1
InChIInChI=1S/C26H29FN8O/c1-4-17-12-29-26(30-13-17)34-9-7-19(8-10-34)35-15-20(27)23-22(31-16-32-24(23)35)11-18-5-6-21(28-14-18)25(36)33(2)3/h5-6,12-16,19H,4,7-11H2,1-3H3
InChIKeyMRLKFSQACUSPRA-UHFFFAOYSA-N
XLogP3.45
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide (CID 58057887) is 5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide is CCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)C)nc5)ncnc43)CC2)nc1.
What is the InChIKey of 5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is MRLKFSQACUSPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O/c1-4-17-12-29-26(30-13-17)34-9-7-19(8-10-34)35-15-20(27)23-22(31-16-32-24(23)35)11-18-5-6-21(28-14-18)25(36)33(2)3/h5-6,12-16,19H,4,7-11H2,1-3H3.
What are the key properties of 5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide?
5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 58057887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).