[(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone

C24H27FN8O3 — CID 59507796

IUPAC[(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone
SMILESNc1ncc(-c2cc(O[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)nc(N3CCOCC3)n2)c(N)n1
InChIInChI=1S/C24H27FN8O3/c25-16-5-3-15(4-6-16)22(34)33-7-1-2-17(14-33)36-20-12-19(18-13-28-23(27)31-21(18)26)29-24(30-20)32-8-10-35-11-9-32/h3-6,12-13,17H,1-2,7-11,14H2,(H4,26,27,28,31)/t17-/m0/s1
InChIKeyLJLYZIIZURYTQO-KRWDZBQOSA-N
MW494.53 g/mol
LogP1.76
Rot. Bonds5

About [(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone

[(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 59507796) has the molecular formula C24H27FN8O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is [(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID59507796
Molecular FormulaC24H27FN8O3
Molecular Weight494.53 g/mol
Exact Mass494.22
IUPAC Name[(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone
SMILESNc1ncc(-c2cc(O[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)nc(N3CCOCC3)n2)c(N)n1
InChIInChI=1S/C24H27FN8O3/c25-16-5-3-15(4-6-16)22(34)33-7-1-2-17(14-33)36-20-12-19(18-13-28-23(27)31-21(18)26)29-24(30-20)32-8-10-35-11-9-32/h3-6,12-13,17H,1-2,7-11,14H2,(H4,26,27,28,31)/t17-/m0/s1
InChIKeyLJLYZIIZURYTQO-KRWDZBQOSA-N
XLogP1.76
TPSA145.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59507583
5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
CID 59508004
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 122243582
4-[1-(4-fluorobenzoyl)piperidin-3-yl]oxypyridine-2-carboxamide
CID 122256712
4-chloro-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)pyrimidin-4-yl]pyridin-2-amine
CID 59507455
5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
CID 59507789
(4-morpholin-4-ylphenyl)-(3-pyridin-4-yloxypiperidin-1-yl)methanone
CID 122255930
tert-butyl 3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 143514654
5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
CID 89345233
5-(2-morpholin-4-yl-6-pyrrolidin-3-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 59507810
N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-N-methylpyridine-3-carboxamide
CID 118638087
1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea
CID 118637874

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone (CID 59507796) is [(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone is Nc1ncc(-c2cc(O[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)nc(N3CCOCC3)n2)c(N)n1.
What is the InChIKey of [(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is LJLYZIIZURYTQO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27FN8O3/c25-16-5-3-15(4-6-16)22(34)33-7-1-2-17(14-33)36-20-12-19(18-13-28-23(27)31-21(18)26)29-24(30-20)32-8-10-35-11-9-32/h3-6,12-13,17H,1-2,7-11,14H2,(H4,26,27,28,31)/t17-/m0/s1.
What are the key properties of [(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone?
[(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 494.53 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 59507796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).