3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

C31H37F2N7O2 — CID 58057802

IUPAC3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCCCCCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1
InChIInChI=1S/C31H37F2N7O2/c1-3-4-5-6-21-17-34-31(35-18-21)39-11-9-24(10-12-39)40-19-26(33)28-27(36-20-37-29(28)40)16-22-7-8-23(15-25(22)32)30(42)38(2)13-14-41/h7-8,15,17-20,24,41H,3-6,9-14,16H2,1-2H3
InChIKeyPRZCWFZEXXSPFY-UHFFFAOYSA-N
MW577.68 g/mol
LogP4.73
Rot. Bonds11

About 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 58057802) has the molecular formula C31H37F2N7O2 and a molecular weight of 577.68 g/mol. Its IUPAC name is 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID58057802
Molecular FormulaC31H37F2N7O2
Molecular Weight577.68 g/mol
Exact Mass577.30
IUPAC Name3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCCCCCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1
InChIInChI=1S/C31H37F2N7O2/c1-3-4-5-6-21-17-34-31(35-18-21)39-11-9-24(10-12-39)40-19-26(33)28-27(36-20-37-29(28)40)16-22-7-8-23(15-25(22)32)30(42)38(2)13-14-41/h7-8,15,17-20,24,41H,3-6,9-14,16H2,1-2H3
InChIKeyPRZCWFZEXXSPFY-UHFFFAOYSA-N
XLogP4.73
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 58057802) is 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is CCCCCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1.
What is the InChIKey of 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is PRZCWFZEXXSPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O2/c1-3-4-5-6-21-17-34-31(35-18-21)39-11-9-24(10-12-39)40-19-26(33)28-27(36-20-37-29(28)40)16-22-7-8-23(15-25(22)32)30(42)38(2)13-14-41/h7-8,15,17-20,24,41H,3-6,9-14,16H2,1-2H3.
What are the key properties of 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 577.68 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 58057802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).