1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol

C28H28ClFN6O — CID 70977263

IUPAC1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C28H28ClFN6O/c1-17(33-27-14-26(34-18(2)35-27)21-6-7-24(29)25(30)13-21)19-4-3-5-20(12-19)22-15-31-28(32-16-22)36-10-8-23(37)9-11-36/h3-7,12-17,23,37H,8-11H2,1-2H3,(H,33,34,35)/t17-/m0/s1
InChIKeyJHHMBLSJWAAMGK-KRWDZBQOSA-N
MW519.02 g/mol
LogP5.84
Rot. Bonds6

About 1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol

1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 70977263) has the molecular formula C28H28ClFN6O and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
PubChem CID70977263
Molecular FormulaC28H28ClFN6O
Molecular Weight519.02 g/mol
Exact Mass518.20
IUPAC Name1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C28H28ClFN6O/c1-17(33-27-14-26(34-18(2)35-27)21-6-7-24(29)25(30)13-21)19-4-3-5-20(12-19)22-15-31-28(32-16-22)36-10-8-23(37)9-11-36/h3-7,12-17,23,37H,8-11H2,1-2H3,(H,33,34,35)/t17-/m0/s1
InChIKeyJHHMBLSJWAAMGK-KRWDZBQOSA-N
XLogP5.84
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol (CID 70977263) is 1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is JHHMBLSJWAAMGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28ClFN6O/c1-17(33-27-14-26(34-18(2)35-27)21-6-7-24(29)25(30)13-21)19-4-3-5-20(12-19)22-15-31-28(32-16-22)36-10-8-23(37)9-11-36/h3-7,12-17,23,37H,8-11H2,1-2H3,(H,33,34,35)/t17-/m0/s1.
What are the key properties of 1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 519.02 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(1S)-1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 70977263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).