2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide

C26H30ClN5O4 — CID 44525951

IUPAC2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
SMILESCOc1cc(Nc2nccc(N3CCC(NC(=O)C(C)c4ccc(Cl)cc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H30ClN5O4/c1-16(17-5-7-18(27)8-6-17)25(33)29-19-10-12-32(15-19)23-9-11-28-26(31-23)30-20-13-21(34-2)24(36-4)22(14-20)35-3/h5-9,11,13-14,16,19H,10,12,15H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyFDGAQPLGUDZVND-UHFFFAOYSA-N
MW512.01 g/mol
LogP4.40
Rot. Bonds9

About 2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide

2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide (PubChem CID 44525951) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
PubChem CID44525951
Molecular FormulaC26H30ClN5O4
Molecular Weight512.01 g/mol
Exact Mass511.20
IUPAC Name2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
SMILESCOc1cc(Nc2nccc(N3CCC(NC(=O)C(C)c4ccc(Cl)cc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H30ClN5O4/c1-16(17-5-7-18(27)8-6-17)25(33)29-19-10-12-32(15-19)23-9-11-28-26(31-23)30-20-13-21(34-2)24(36-4)22(14-20)35-3/h5-9,11,13-14,16,19H,10,12,15H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyFDGAQPLGUDZVND-UHFFFAOYSA-N
XLogP4.40
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide (CID 44525951) is 2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide is COc1cc(Nc2nccc(N3CCC(NC(=O)C(C)c4ccc(Cl)cc4)C3)n2)cc(OC)c1OC.
What is the InChIKey of 2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
The InChIKey is FDGAQPLGUDZVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-16(17-5-7-18(27)8-6-17)25(33)29-19-10-12-32(15-19)23-9-11-28-26(31-23)30-20-13-21(34-2)24(36-4)22(14-20)35-3/h5-9,11,13-14,16,19H,10,12,15H2,1-4H3,(H,29,33)(H,28,30,31).
What are the key properties of 2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide has a molecular weight of 512.01 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 44525951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).