[2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C27H31ClN6O3 — CID 175357427

IUPAC[2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2)ncc1Cl)N1CCC(O)CC1
InChIInChI=1S/C27H31ClN6O3/c28-23-17-29-27(30-20-7-5-19(6-8-20)18-33-13-15-37-16-14-33)32-25(23)31-24-4-2-1-3-22(24)26(36)34-11-9-21(35)10-12-34/h1-8,17,21,35H,9-16,18H2,(H2,29,30,31,32)
InChIKeyYOVJAUKTYMGALO-UHFFFAOYSA-N
MW523.04 g/mol
LogP4.05
Rot. Bonds7

About [2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 175357427) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is [2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID175357427
Molecular FormulaC27H31ClN6O3
Molecular Weight523.04 g/mol
Exact Mass522.21
IUPAC Name[2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2)ncc1Cl)N1CCC(O)CC1
InChIInChI=1S/C27H31ClN6O3/c28-23-17-29-27(30-20-7-5-19(6-8-20)18-33-13-15-37-16-14-33)32-25(23)31-24-4-2-1-3-22(24)26(36)34-11-9-21(35)10-12-34/h1-8,17,21,35H,9-16,18H2,(H2,29,30,31,32)
InChIKeyYOVJAUKTYMGALO-UHFFFAOYSA-N
XLogP4.05
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
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CID 166872542
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea
CID 59363109
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 59764379
4-(cyclobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide
CID 169088857
4-N-cyclopentyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4,5-triamine
CID 70647980
5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 134224242
2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 139568550
CID 88854428
CID 88854428

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 175357427) is [2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2)ncc1Cl)N1CCC(O)CC1.
What is the InChIKey of [2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is YOVJAUKTYMGALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3/c28-23-17-29-27(30-20-7-5-19(6-8-20)18-33-13-15-37-16-14-33)32-25(23)31-24-4-2-1-3-22(24)26(36)34-11-9-21(35)10-12-34/h1-8,17,21,35H,9-16,18H2,(H2,29,30,31,32).
What are the key properties of [2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 523.04 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 175357427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).