N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine

C22H22ClFN8 — CID 56644339

IUPACN-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCc1cnc(N2CCC(n3cc(F)c4c(Nc5cnccc5Cl)ncnc43)CC2)nc1
InChIInChI=1S/C22H22ClFN8/c1-2-14-9-26-22(27-10-14)31-7-4-15(5-8-31)32-12-17(24)19-20(28-13-29-21(19)32)30-18-11-25-6-3-16(18)23/h3,6,9-13,15H,2,4-5,7-8H2,1H3,(H,28,29,30)
InChIKeyJWKIZVQMJIVEPX-UHFFFAOYSA-N
MW452.93 g/mol
LogP4.56
Rot. Bonds5

About N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine

N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 56644339) has the molecular formula C22H22ClFN8 and a molecular weight of 452.93 g/mol. Its IUPAC name is N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID56644339
Molecular FormulaC22H22ClFN8
Molecular Weight452.93 g/mol
Exact Mass452.16
IUPAC NameN-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCc1cnc(N2CCC(n3cc(F)c4c(Nc5cnccc5Cl)ncnc43)CC2)nc1
InChIInChI=1S/C22H22ClFN8/c1-2-14-9-26-22(27-10-14)31-7-4-15(5-8-31)32-12-17(24)19-20(28-13-29-21(19)32)30-18-11-25-6-3-16(18)23/h3,6,9-13,15H,2,4-5,7-8H2,1H3,(H,28,29,30)
InChIKeyJWKIZVQMJIVEPX-UHFFFAOYSA-N
XLogP4.56
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine (CID 56644339) is N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine is CCc1cnc(N2CCC(n3cc(F)c4c(Nc5cnccc5Cl)ncnc43)CC2)nc1.
What is the InChIKey of N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JWKIZVQMJIVEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN8/c1-2-14-9-26-22(27-10-14)31-7-4-15(5-8-31)32-12-17(24)19-20(28-13-29-21(19)32)30-18-11-25-6-3-16(18)23/h3,6,9-13,15H,2,4-5,7-8H2,1H3,(H,28,29,30).
What are the key properties of N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine?
N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 452.93 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridinyl)-7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 56644339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).