methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate

C19H17FN8O3 — CID 68642340

IUPACmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1c(N)nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N
InChIInChI=1S/C19H17FN8O3/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)12-8-13(18-23-6-7-31-18)28(27-12)9-10-4-2-3-5-11(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26)
InChIKeyVXEPQTJMWVVHRE-UHFFFAOYSA-N
MW424.40 g/mol
LogP2.53
Rot. Bonds5

About methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate

methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate (PubChem CID 68642340) has the molecular formula C19H17FN8O3 and a molecular weight of 424.40 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate
PubChem CID68642340
Molecular FormulaC19H17FN8O3
Molecular Weight424.40 g/mol
Exact Mass424.14
IUPAC Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1c(N)nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N
InChIInChI=1S/C19H17FN8O3/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)12-8-13(18-23-6-7-31-18)28(27-12)9-10-4-2-3-5-11(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26)
InChIKeyVXEPQTJMWVVHRE-UHFFFAOYSA-N
XLogP2.53
TPSA160.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-Difluoro-5-[5-isopropyl-6-(5-methyl-oxazol-2-yl)-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-N-methoxy-benzamide
CID 10388612
4-[3-[4-[4-fluoro-2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]-N,N,1,3-tetramethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10506159
2-((3-Fluoropyridin-2-yl)methyl)-8-(3-methylimi dazo[l,2-a]pyridin-6-yl)-7-(oxazol-2-yl)-[l,2,4] triazolo[l,5-c]pyrimidin-5-amine
CID 146490628
5-(5-am i no-2-(2,6-difluorobenzy1)-7-(oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)-l-isopropylpyrdin-2(1H)-one
CID 146490903
3-(methoxymethyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165415010
3-(2-Fluorobenzyl)-7-(2-oxazolyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5-amine
CID 25188209
2-[(2-Fluorophenyl)methyl]-5-(5-methylfuran-2-yl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 127045699
2-[(3-Fluorophenyl)methyl]-5-(5-methylfuran-2-yl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 127045700
2-Benzyl-5-(furan-2-yl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 127047851
2-[1-[(2-Fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methyl-1,3-oxazole
CID 23381202
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
CID 68084651
(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid
CID 90446466

Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate (CID 68642340) is methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate is COC(=O)Nc1c(N)nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate?
The InChIKey is VXEPQTJMWVVHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN8O3/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)12-8-13(18-23-6-7-31-18)28(27-12)9-10-4-2-3-5-11(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26).
What are the key properties of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate?
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate has a molecular weight of 424.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 68642340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).