2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide

C20H23F2N7O3 — CID 90024056

IUPAC2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
SMILESCOc1ccc(F)c(CNc2ccnc(Nc3cnn(CC(=O)N[C@H](C)CO)c3)n2)c1F
InChIInChI=1S/C20H23F2N7O3/c1-12(11-30)26-18(31)10-29-9-13(7-25-29)27-20-23-6-5-17(28-20)24-8-14-15(21)3-4-16(32-2)19(14)22/h3-7,9,12,30H,8,10-11H2,1-2H3,(H,26,31)(H2,23,24,27,28)/t12-/m1/s1
InChIKeyPQBKMWOFFIFAQE-GFCCVEGCSA-N
MW447.45 g/mol
LogP1.81
Rot. Bonds10

About 2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide

2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (PubChem CID 90024056) has the molecular formula C20H23F2N7O3 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
PubChem CID90024056
Molecular FormulaC20H23F2N7O3
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Name2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
SMILESCOc1ccc(F)c(CNc2ccnc(Nc3cnn(CC(=O)N[C@H](C)CO)c3)n2)c1F
InChIInChI=1S/C20H23F2N7O3/c1-12(11-30)26-18(31)10-29-9-13(7-25-29)27-20-23-6-5-17(28-20)24-8-14-15(21)3-4-16(32-2)19(14)22/h3-7,9,12,30H,8,10-11H2,1-2H3,(H,26,31)(H2,23,24,27,28)/t12-/m1/s1
InChIKeyPQBKMWOFFIFAQE-GFCCVEGCSA-N
XLogP1.81
TPSA126.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide with MolForge

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Related Compounds

2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 131970144
2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide
CID 90022992
N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 118130469
2-[4-[[4-[(2,6-dichlorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 131970050
2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130419
2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 72706290
2-[4-[[5-fluoro-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 90023830
2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide
CID 90033783
2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 90031109
2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130424
3,5-difluoro-N,N-dimethyl-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 72706529
N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 90023059

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (CID 90024056) is 2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is COc1ccc(F)c(CNc2ccnc(Nc3cnn(CC(=O)N[C@H](C)CO)c3)n2)c1F.
What is the InChIKey of 2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is PQBKMWOFFIFAQE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23F2N7O3/c1-12(11-30)26-18(31)10-29-9-13(7-25-29)27-20-23-6-5-17(28-20)24-8-14-15(21)3-4-16(32-2)19(14)22/h3-7,9,12,30H,8,10-11H2,1-2H3,(H,26,31)(H2,23,24,27,28)/t12-/m1/s1.
What are the key properties of 2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 447.45 g/mol, XLogP of 1.81, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 90024056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).