2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid

C16H13ClF2N6O2 — CID 90023544

IUPAC2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Nc2ncc(Cl)c(NCc3cc(F)cc(F)c3)n2)cn1
InChIInChI=1S/C16H13ClF2N6O2/c17-13-6-21-16(23-12-5-22-25(7-12)8-14(26)27)24-15(13)20-4-9-1-10(18)3-11(19)2-9/h1-3,5-7H,4,8H2,(H,26,27)(H2,20,21,23,24)
InChIKeyBOOSCQAKMPQLKP-UHFFFAOYSA-N
MW394.77 g/mol
LogP3.05
Rot. Bonds7

About 2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid

2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (PubChem CID 90023544) has the molecular formula C16H13ClF2N6O2 and a molecular weight of 394.77 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
PubChem CID90023544
Molecular FormulaC16H13ClF2N6O2
Molecular Weight394.77 g/mol
Exact Mass394.08
IUPAC Name2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Nc2ncc(Cl)c(NCc3cc(F)cc(F)c3)n2)cn1
InChIInChI=1S/C16H13ClF2N6O2/c17-13-6-21-16(23-12-5-22-25(7-12)8-14(26)27)24-15(13)20-4-9-1-10(18)3-11(19)2-9/h1-3,5-7H,4,8H2,(H,26,27)(H2,20,21,23,24)
InChIKeyBOOSCQAKMPQLKP-UHFFFAOYSA-N
XLogP3.05
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118155239
3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 90023236
1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile
CID 90024858
N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123483383
2-[4-[[5-fluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130385
5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 90023133
2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 131970133
N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 123545910
(2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 90023020
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730
1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one
CID 157131795
2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 72706290

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (CID 90023544) is 2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(Nc2ncc(Cl)c(NCc3cc(F)cc(F)c3)n2)cn1.
What is the InChIKey of 2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is BOOSCQAKMPQLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N6O2/c17-13-6-21-16(23-12-5-22-25(7-12)8-14(26)27)24-15(13)20-4-9-1-10(18)3-11(19)2-9/h1-3,5-7H,4,8H2,(H,26,27)(H2,20,21,23,24).
What are the key properties of 2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 394.77 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 90023544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).