2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide

C22H21FN6O3 — CID 59145731

IUPAC2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2nc(Nc3cc(N4CCCC4=O)ccc3F)ncc2C(N)=O)cc1
InChIInChI=1S/C22H21FN6O3/c1-32-15-7-4-13(5-8-15)26-21-16(20(24)31)12-25-22(28-21)27-18-11-14(6-9-17(18)23)29-10-2-3-19(29)30/h4-9,11-12H,2-3,10H2,1H3,(H2,24,31)(H2,25,26,27,28)
InChIKeyDEMHMMDCXYONFQ-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.34
Rot. Bonds7

About 2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide

2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide (PubChem CID 59145731) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide
PubChem CID59145731
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2nc(Nc3cc(N4CCCC4=O)ccc3F)ncc2C(N)=O)cc1
InChIInChI=1S/C22H21FN6O3/c1-32-15-7-4-13(5-8-15)26-21-16(20(24)31)12-25-22(28-21)27-18-11-14(6-9-17(18)23)29-10-2-3-19(29)30/h4-9,11-12H,2-3,10H2,1H3,(H2,24,31)(H2,25,26,27,28)
InChIKeyDEMHMMDCXYONFQ-UHFFFAOYSA-N
XLogP3.34
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide (CID 59145731) is 2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide is COc1ccc(Nc2nc(Nc3cc(N4CCCC4=O)ccc3F)ncc2C(N)=O)cc1.
What is the InChIKey of 2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide?
The InChIKey is DEMHMMDCXYONFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-32-15-7-4-13(5-8-15)26-21-16(20(24)31)12-25-22(28-21)27-18-11-14(6-9-17(18)23)29-10-2-3-19(29)30/h4-9,11-12H,2-3,10H2,1H3,(H2,24,31)(H2,25,26,27,28).
What are the key properties of 2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide?
2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59145731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).