4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine

C20H24ClFN6 — CID 58057856

IUPAC4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine
SMILESCCCCCc1cnc(N2CCC(n3cc(F)c4c(Cl)ncnc43)CC2)nc1
InChIInChI=1S/C20H24ClFN6/c1-2-3-4-5-14-10-23-20(24-11-14)27-8-6-15(7-9-27)28-12-16(22)17-18(21)25-13-26-19(17)28/h10-13,15H,2-9H2,1H3
InChIKeySDWHOEDVKIWQTA-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.59
Rot. Bonds6

About 4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine

4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine (PubChem CID 58057856) has the molecular formula C20H24ClFN6 and a molecular weight of 402.91 g/mol. Its IUPAC name is 4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine
PubChem CID58057856
Molecular FormulaC20H24ClFN6
Molecular Weight402.91 g/mol
Exact Mass402.17
IUPAC Name4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine
SMILESCCCCCc1cnc(N2CCC(n3cc(F)c4c(Cl)ncnc43)CC2)nc1
InChIInChI=1S/C20H24ClFN6/c1-2-3-4-5-14-10-23-20(24-11-14)27-8-6-15(7-9-27)28-12-16(22)17-18(21)25-13-26-19(17)28/h10-13,15H,2-9H2,1H3
InChIKeySDWHOEDVKIWQTA-UHFFFAOYSA-N
XLogP4.59
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine (CID 58057856) is 4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine is CCCCCc1cnc(N2CCC(n3cc(F)c4c(Cl)ncnc43)CC2)nc1.
What is the InChIKey of 4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is SDWHOEDVKIWQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN6/c1-2-3-4-5-14-10-23-20(24-11-14)27-8-6-15(7-9-27)28-12-16(22)17-18(21)25-13-26-19(17)28/h10-13,15H,2-9H2,1H3.
What are the key properties of 4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine?
4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 402.91 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58057856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).