N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide

C22H20FN7O2 — CID 68642047

IUPACN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2N)CC1
InChIInChI=1S/C22H20FN7O2/c1-22(7-8-22)21(31)26-17-11-25-20(27-19(17)24)16-10-18(15-6-9-32-29-15)30(28-16)12-13-4-2-3-5-14(13)23/h2-6,9-11H,7-8,12H2,1H3,(H,26,31)(H2,24,25,27)
InChIKeySSUJXRYMCPJAJZ-UHFFFAOYSA-N
MW433.45 g/mol
LogP3.50
Rot. Bonds6

About N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide (PubChem CID 68642047) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide
PubChem CID68642047
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2N)CC1
InChIInChI=1S/C22H20FN7O2/c1-22(7-8-22)21(31)26-17-11-25-20(27-19(17)24)16-10-18(15-6-9-32-29-15)30(28-16)12-13-4-2-3-5-14(13)23/h2-6,9-11H,7-8,12H2,1H3,(H,26,31)(H2,24,25,27)
InChIKeySSUJXRYMCPJAJZ-UHFFFAOYSA-N
XLogP3.50
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(((5-fluoro-2-(1-((2-fluorophenyl)methyl)-5-(3-isoxazolyl)-1H-pyrazol-3-yl)-4-pyrimidinyl)amino)methyl)-2-propanol
CID 86269973
Olinciguat
CID 90445883
(2S,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
CID 90446095
2-[1-[(2-fluorophenyl)methyl]-5-(3-isoxazolyl)-1H-pyrazol-3-yl]-4-pyrimidinamine
CID 68642339
5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 68643387
3-[3-(5-Fluoro-4-methoxypyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 71622289
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267516
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267517
4-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine
CID 86267518
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267519
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 86267722
1-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 86267726

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide (CID 68642047) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2N)CC1.
What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is SSUJXRYMCPJAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-22(7-8-22)21(31)26-17-11-25-20(27-19(17)24)16-10-18(15-6-9-32-29-15)30(28-16)12-13-4-2-3-5-14(13)23/h2-6,9-11H,7-8,12H2,1H3,(H,26,31)(H2,24,25,27).
What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide?
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 433.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 68642047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).