1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea

C23H25FN6O2 — CID 44525920

IUPAC1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)cc1
InChIInChI=1S/C23H25FN6O2/c1-32-20-8-2-16(3-9-20)14-26-23(31)28-19-11-13-30(15-19)21-10-12-25-22(29-21)27-18-6-4-17(24)5-7-18/h2-10,12,19H,11,13-15H2,1H3,(H,25,27,29)(H2,26,28,31)
InChIKeyHVCBCXSPANBHQW-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.45
Rot. Bonds7

About 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea

1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 44525920) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID44525920
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)cc1
InChIInChI=1S/C23H25FN6O2/c1-32-20-8-2-16(3-9-20)14-26-23(31)28-19-11-13-30(15-19)21-10-12-25-22(29-21)27-18-6-4-17(24)5-7-18/h2-10,12,19H,11,13-15H2,1H3,(H,25,27,29)(H2,26,28,31)
InChIKeyHVCBCXSPANBHQW-UHFFFAOYSA-N
XLogP3.45
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea (CID 44525920) is 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)cc1.
What is the InChIKey of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is HVCBCXSPANBHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-32-20-8-2-16(3-9-20)14-26-23(31)28-19-11-13-30(15-19)21-10-12-25-22(29-21)27-18-6-4-17(24)5-7-18/h2-10,12,19H,11,13-15H2,1H3,(H,25,27,29)(H2,26,28,31).
What are the key properties of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 436.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 44525920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).