N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide

C30H31N5O3 — CID 141477314

IUPACN-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)nc(Nc3ccc(NC(=O)CN4CCCC4)cc3)n2)cc1
InChIInChI=1S/C30H31N5O3/c1-37-25-13-5-21(6-14-25)27-19-28(22-7-15-26(38-2)16-8-22)34-30(33-27)32-24-11-9-23(10-12-24)31-29(36)20-35-17-3-4-18-35/h5-16,19H,3-4,17-18,20H2,1-2H3,(H,31,36)(H,32,33,34)
InChIKeyUOTJPVFMDSREIW-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.61
Rot. Bonds9

About N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide

N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 141477314) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
PubChem CID141477314
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC NameN-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)nc(Nc3ccc(NC(=O)CN4CCCC4)cc3)n2)cc1
InChIInChI=1S/C30H31N5O3/c1-37-25-13-5-21(6-14-25)27-19-28(22-7-15-26(38-2)16-8-22)34-30(33-27)32-24-11-9-23(10-12-24)31-29(36)20-35-17-3-4-18-35/h5-16,19H,3-4,17-18,20H2,1-2H3,(H,31,36)(H,32,33,34)
InChIKeyUOTJPVFMDSREIW-UHFFFAOYSA-N
XLogP5.61
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide (CID 141477314) is N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide is COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(Nc3ccc(NC(=O)CN4CCCC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is UOTJPVFMDSREIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-37-25-13-5-21(6-14-25)27-19-28(22-7-15-26(38-2)16-8-22)34-30(33-27)32-24-11-9-23(10-12-24)31-29(36)20-35-17-3-4-18-35/h5-16,19H,3-4,17-18,20H2,1-2H3,(H,31,36)(H,32,33,34).
What are the key properties of N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide?
N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 509.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 141477314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).