[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol

C26H31FN6O3 — CID 25015557

IUPAC[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol
SMILESCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1F
InChIInChI=1S/C26H31FN6O3/c1-31(24-14-19(18-34)2-3-23(24)27)25-4-5-28-26(30-25)29-20-15-21(32-6-10-35-11-7-32)17-22(16-20)33-8-12-36-13-9-33/h2-5,14-17,34H,6-13,18H2,1H3,(H,28,29,30)
InChIKeyOESOIVOHBMMSON-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.29
Rot. Bonds7

About [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol

[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol (PubChem CID 25015557) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol.

Molecular Properties

Compound Name[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol
PubChem CID25015557
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol
SMILESCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1F
InChIInChI=1S/C26H31FN6O3/c1-31(24-14-19(18-34)2-3-23(24)27)25-4-5-28-26(30-25)29-20-15-21(32-6-10-35-11-7-32)17-22(16-20)33-8-12-36-13-9-33/h2-5,14-17,34H,6-13,18H2,1H3,(H,28,29,30)
InChIKeyOESOIVOHBMMSON-UHFFFAOYSA-N
XLogP3.29
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
CID 69322619
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
CID 25014844
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-5-methoxyphenyl]methanol
CID 25015026
2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde
CID 87669436
4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 69090229
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine
CID 42645951
4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 25015407
3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide
CID 69321955
benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol
CID 87689342
[3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol
CID 66931162
[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol
CID 134139098
4-N-(5-methoxy-2-methylphenyl)-4-N-methyl-2-N-[2-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-4-pyridinyl]pyrimidine-2,4-diamine
CID 25147518

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol?
The IUPAC name of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol (CID 25015557) is [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol.
What is the SMILES notation for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol?
The canonical SMILES for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol is CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1F.
What is the InChIKey of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol?
The InChIKey is OESOIVOHBMMSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-31(24-14-19(18-34)2-3-23(24)27)25-4-5-28-26(30-25)29-20-15-21(32-6-10-35-11-7-32)17-22(16-20)33-8-12-36-13-9-33/h2-5,14-17,34H,6-13,18H2,1H3,(H,28,29,30).
What are the key properties of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol?
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol has a molecular weight of 494.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol is sourced from PubChem (CID 25015557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).