1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one

C26H33ClN6O2 — CID 153245654

IUPAC1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(Nc3cnn(CC4CCN(C)CC4)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C26H33ClN6O2/c1-4-23(34)21-11-20(25(27)24(12-21)35-3)6-5-19-13-28-26(29-14-19)31-22-15-30-33(17-22)16-18-7-9-32(2)10-8-18/h11-15,17-18H,4-10,16H2,1-3H3,(H,28,29,31)
InChIKeyWSHXYVAWERPEEV-UHFFFAOYSA-N
MW497.04 g/mol
LogP4.80
Rot. Bonds10

About 1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one

1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one (PubChem CID 153245654) has the molecular formula C26H33ClN6O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
PubChem CID153245654
Molecular FormulaC26H33ClN6O2
Molecular Weight497.04 g/mol
Exact Mass496.24
IUPAC Name1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(Nc3cnn(CC4CCN(C)CC4)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C26H33ClN6O2/c1-4-23(34)21-11-20(25(27)24(12-21)35-3)6-5-19-13-28-26(29-14-19)31-22-15-30-33(17-22)16-18-7-9-32(2)10-8-18/h11-15,17-18H,4-10,16H2,1-3H3,(H,28,29,31)
InChIKeyWSHXYVAWERPEEV-UHFFFAOYSA-N
XLogP4.80
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 160970168
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1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
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1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 161400817

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one (CID 153245654) is 1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one is CCC(=O)c1cc(CCc2cnc(Nc3cnn(CC4CCN(C)CC4)c3)nc2)c(Cl)c(OC)c1.
What is the InChIKey of 1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
The InChIKey is WSHXYVAWERPEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O2/c1-4-23(34)21-11-20(25(27)24(12-21)35-3)6-5-19-13-28-26(29-14-19)31-22-15-30-33(17-22)16-18-7-9-32(2)10-8-18/h11-15,17-18H,4-10,16H2,1-3H3,(H,28,29,31).
What are the key properties of 1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one?
1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one has a molecular weight of 497.04 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one is sourced from PubChem (CID 153245654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).