(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate

C25H24FN7O3 — CID 137349380

IUPAC(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate
SMILESCCC(=O)Nc1cccc(N(C(=O)OCc2ccc(F)cc2)c2ccnc(Nc3ccn(C)n3)n2)c1
InChIInChI=1S/C25H24FN7O3/c1-3-23(34)28-19-5-4-6-20(15-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-13-27-24(30-22)29-21-12-14-32(2)31-21/h4-15H,3,16H2,1-2H3,(H,28,34)(H,27,29,30,31)
InChIKeyRAWSYDZNFQZYFL-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.92
Rot. Bonds8

About (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate

(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate (PubChem CID 137349380) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate
PubChem CID137349380
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC Name(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate
SMILESCCC(=O)Nc1cccc(N(C(=O)OCc2ccc(F)cc2)c2ccnc(Nc3ccn(C)n3)n2)c1
InChIInChI=1S/C25H24FN7O3/c1-3-23(34)28-19-5-4-6-20(15-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-13-27-24(30-22)29-21-12-14-32(2)31-21/h4-15H,3,16H2,1-2H3,(H,28,34)(H,27,29,30,31)
InChIKeyRAWSYDZNFQZYFL-UHFFFAOYSA-N
XLogP4.92
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate
CID 145950016
benzyl N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate
CID 153524552
benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71535702
(3-Fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473738
(2-Fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473745
(4R)-4-(4-fluorophenyl)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
CID 89489757
(4S)-4-methyl-4-phenyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489760
(4R)-4-methyl-4-phenyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489871
benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343489
benzyl (3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343523
(4R)-4-methyl-4-phenyl-3-[2-[[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90347578
benzyl N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]carbamate
CID 118537205

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate?
The IUPAC name of (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate (CID 137349380) is (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate.
What is the SMILES notation for (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate?
The canonical SMILES for (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate is CCC(=O)Nc1cccc(N(C(=O)OCc2ccc(F)cc2)c2ccnc(Nc3ccn(C)n3)n2)c1.
What is the InChIKey of (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate?
The InChIKey is RAWSYDZNFQZYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-3-23(34)28-19-5-4-6-20(15-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-13-27-24(30-22)29-21-12-14-32(2)31-21/h4-15H,3,16H2,1-2H3,(H,28,34)(H,27,29,30,31).
What are the key properties of (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate?
(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate has a molecular weight of 489.51 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate is sourced from PubChem (CID 137349380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).