N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide

C20H22F3N7O2 — CID 118130469

IUPACN-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCc1cnc(Nc2cnn(CC(=O)N[C@H](C)CO)c2)nc1NCc1c(F)cc(F)cc1F
InChIInChI=1S/C20H22F3N7O2/c1-11-5-25-20(28-14-6-26-30(8-14)9-18(32)27-12(2)10-31)29-19(11)24-7-15-16(22)3-13(21)4-17(15)23/h3-6,8,12,31H,7,9-10H2,1-2H3,(H,27,32)(H2,24,25,28,29)/t12-/m1/s1
InChIKeyKHSIIUZJVBNLBP-GFCCVEGCSA-N
MW449.44 g/mol
LogP2.25
Rot. Bonds9

About N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide

N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 118130469) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
PubChem CID118130469
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC NameN-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCc1cnc(Nc2cnn(CC(=O)N[C@H](C)CO)c2)nc1NCc1c(F)cc(F)cc1F
InChIInChI=1S/C20H22F3N7O2/c1-11-5-25-20(28-14-6-26-30(8-14)9-18(32)27-12(2)10-31)29-19(11)24-7-15-16(22)3-13(21)4-17(15)23/h3-6,8,12,31H,7,9-10H2,1-2H3,(H,27,32)(H2,24,25,28,29)/t12-/m1/s1
InChIKeyKHSIIUZJVBNLBP-GFCCVEGCSA-N
XLogP2.25
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of 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) is N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is Cc1cnc(Nc2cnn(CC(=O)N[C@H](C)CO)c2)nc1NCc1c(F)cc(F)cc1F.
What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is KHSIIUZJVBNLBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-11-5-25-20(28-14-6-26-30(8-14)9-18(32)27-12(2)10-31)29-19(11)24-7-15-16(22)3-13(21)4-17(15)23/h3-6,8,12,31H,7,9-10H2,1-2H3,(H,27,32)(H2,24,25,28,29)/t12-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 449.44 g/mol, XLogP of 2.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 118130469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).