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

C16H16ClFN6 — CID 58057695

IUPAC4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine
SMILESCc1cnc(N2CCC(n3cc(F)c4c(Cl)ncnc43)CC2)nc1
InChIInChI=1S/C16H16ClFN6/c1-10-6-19-16(20-7-10)23-4-2-11(3-5-23)24-8-12(18)13-14(17)21-9-22-15(13)24/h6-9,11H,2-5H2,1H3
InChIKeyQUBRFXXBYPZPAN-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.16
Rot. Bonds2

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

4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine (PubChem CID 58057695) has the molecular formula C16H16ClFN6 and a molecular weight of 346.80 g/mol. Its IUPAC name is 4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine
PubChem CID58057695
Molecular FormulaC16H16ClFN6
Molecular Weight346.80 g/mol
Exact Mass346.11
IUPAC Name4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine
SMILESCc1cnc(N2CCC(n3cc(F)c4c(Cl)ncnc43)CC2)nc1
InChIInChI=1S/C16H16ClFN6/c1-10-6-19-16(20-7-10)23-4-2-11(3-5-23)24-8-12(18)13-14(17)21-9-22-15(13)24/h6-9,11H,2-5H2,1H3
InChIKeyQUBRFXXBYPZPAN-UHFFFAOYSA-N
XLogP3.16
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine (CID 58057695) is 4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine is Cc1cnc(N2CCC(n3cc(F)c4c(Cl)ncnc43)CC2)nc1.
What is the InChIKey of 4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is QUBRFXXBYPZPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN6/c1-10-6-19-16(20-7-10)23-4-2-11(3-5-23)24-8-12(18)13-14(17)21-9-22-15(13)24/h6-9,11H,2-5H2,1H3.
What are the key properties of 4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine?
4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 346.80 g/mol, XLogP of 3.16, 2 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-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58057695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).