2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine

C50H66Cl3N13O2 — CID 160637545

IUPAC2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine
SMILESC.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCN(C)CC3)c2)ncc1Cl.CC(C(N)=O)c1ccccc1CCc1nc(Cl)ncc1Cl.CN1CCC(n2cc(N)cn2)CC1
InChIInChI=1S/C25H31ClN6O.C15H15Cl2N3O.C9H16N4.CH4/c1-17(25(27)33)21-6-4-3-5-19(21)7-8-23-22(26)15-28-24(30-23)13-18-14-29-32(16-18)20-9-11-31(2)12-10-20;1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13;1-12-4-2-9(3-5-12)13-7-8(10)6-11-13;/h3-6,14-17,20H,7-13H2,1-2H3,(H2,27,33);2-5,8-9H,6-7H2,1H3,(H2,18,21);6-7,9H,2-5,10H2,1H3;1H4
InChIKeyRISUOHUNYARKIW-UHFFFAOYSA-N
MW987.53 g/mol
LogP8.08
Rot. Bonds14

About 2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine

2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine (PubChem CID 160637545) has the molecular formula C50H66Cl3N13O2 and a molecular weight of 987.53 g/mol. Its IUPAC name is 2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine.

Molecular Properties

Compound Name2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine
PubChem CID160637545
Molecular FormulaC50H66Cl3N13O2
Molecular Weight987.53 g/mol
Exact Mass985.45
IUPAC Name2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine
SMILESC.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCN(C)CC3)c2)ncc1Cl.CC(C(N)=O)c1ccccc1CCc1nc(Cl)ncc1Cl.CN1CCC(n2cc(N)cn2)CC1
InChIInChI=1S/C25H31ClN6O.C15H15Cl2N3O.C9H16N4.CH4/c1-17(25(27)33)21-6-4-3-5-19(21)7-8-23-22(26)15-28-24(30-23)13-18-14-29-32(16-18)20-9-11-31(2)12-10-20;1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13;1-12-4-2-9(3-5-12)13-7-8(10)6-11-13;/h3-6,14-17,20H,7-13H2,1-2H3,(H2,27,33);2-5,8-9H,6-7H2,1H3,(H2,18,21);6-7,9H,2-5,10H2,1H3;1H4
InChIKeyRISUOHUNYARKIW-UHFFFAOYSA-N
XLogP8.08
TPSA205.88 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.53
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine with MolForge

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Related Compounds

2-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]-N,N-dimethylacetamide
CID 122177113
US8735386, IV-9b
CID 68272340
1-[4-[4-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127050852
1-[4-[4-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-ethylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127050854
1-[4-[4-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-ethylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127050855
(2S)-2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]propan-1-one
CID 127051127
(2R)-2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]propan-1-one
CID 127051128
1-[4-[4-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127051621
1-[4-[4-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127051622
2-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]-N-methylacetamide
CID 127052225
2-(2-(2-(5-Chloro-2-(pyridazin-4-ylamino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294783
2-(2-(2-(5-Chloro-2-(1-(piperidin-4-yl)-1H-pyrazol-4-ylamino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294784

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine?
The IUPAC name of 2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine (CID 160637545) is 2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine.
What is the SMILES notation for 2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine?
The canonical SMILES for 2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine is C.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCN(C)CC3)c2)ncc1Cl.CC(C(N)=O)c1ccccc1CCc1nc(Cl)ncc1Cl.CN1CCC(n2cc(N)cn2)CC1.
What is the InChIKey of 2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine?
The InChIKey is RISUOHUNYARKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O.C15H15Cl2N3O.C9H16N4.CH4/c1-17(25(27)33)21-6-4-3-5-19(21)7-8-23-22(26)15-28-24(30-23)13-18-14-29-32(16-18)20-9-11-31(2)12-10-20;1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13;1-12-4-2-9(3-5-12)13-7-8(10)6-11-13;/h3-6,14-17,20H,7-13H2,1-2H3,(H2,27,33);2-5,8-9H,6-7H2,1H3,(H2,18,21);6-7,9H,2-5,10H2,1H3;1H4.
What are the key properties of 2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine?
2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine has a molecular weight of 987.53 g/mol, XLogP of 8.08, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine is sourced from PubChem (CID 160637545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).