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

C23H25FN6O2 — CID 44525932

IUPAC1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1
InChIInChI=1S/C23H25FN6O2/c1-32-20-4-2-3-16(13-20)14-26-23(31)28-19-10-12-30(15-19)21-9-11-25-22(29-21)27-18-7-5-17(24)6-8-18/h2-9,11,13,19H,10,12,14-15H2,1H3,(H,25,27,29)(H2,26,28,31)
InChIKeyBZNPGRGVZQQYTM-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.45
Rot. Bonds7

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

1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 44525932) 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-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID44525932
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1
InChIInChI=1S/C23H25FN6O2/c1-32-20-4-2-3-16(13-20)14-26-23(31)28-19-10-12-30(15-19)21-9-11-25-22(29-21)27-18-7-5-17(24)6-8-18/h2-9,11,13,19H,10,12,14-15H2,1H3,(H,25,27,29)(H2,26,28,31)
InChIKeyBZNPGRGVZQQYTM-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

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

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Related Compounds

Lexibulin
CID 11351021
Zotiraciclib
CID 16739650
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
2-[(4-Methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one
CID 145714280
4-(3-aminophenyl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 20855152
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2g
CID 5329420
8-ethyl-2-(4-methoxyphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330211
2-(4-Fluorophenoxy)-4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)pyrimidine
CID 9910722
7-(4-fluoroanilino)-1-[(1R,3R)-3-hydroxycyclopentyl]-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 11396738

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea (CID 44525932) is 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1.
What is the InChIKey of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is BZNPGRGVZQQYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-32-20-4-2-3-16(13-20)14-26-23(31)28-19-10-12-30(15-19)21-9-11-25-22(29-21)27-18-7-5-17(24)6-8-18/h2-9,11,13,19H,10,12,14-15H2,1H3,(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-[(3-methoxyphenyl)methyl]urea?
1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-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-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 44525932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).