1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea

C32H35N5O — CID 10323899

IUPAC1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea
SMILESCN(Cc1ccccc1)c1cc(NC(=O)N[C@H]2CCN(CC(c3ccccc3)c3ccccc3)C2)ccn1
InChIInChI=1S/C32H35N5O/c1-36(22-25-11-5-2-6-12-25)31-21-28(17-19-33-31)34-32(38)35-29-18-20-37(23-29)24-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-17,19,21,29-30H,18,20,22-24H2,1H3,(H2,33,34,35,38)/t29-/m0/s1
InChIKeyGKIPRRXILIPLFF-LJAQVGFWSA-N
MW505.67 g/mol
LogP5.75
Rot. Bonds9

About 1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea

1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea (PubChem CID 10323899) has the molecular formula C32H35N5O and a molecular weight of 505.67 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea
PubChem CID10323899
Molecular FormulaC32H35N5O
Molecular Weight505.67 g/mol
Exact Mass505.28
IUPAC Name1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea
SMILESCN(Cc1ccccc1)c1cc(NC(=O)N[C@H]2CCN(CC(c3ccccc3)c3ccccc3)C2)ccn1
InChIInChI=1S/C32H35N5O/c1-36(22-25-11-5-2-6-12-25)31-21-28(17-19-33-31)34-32(38)35-29-18-20-37(23-29)24-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-17,19,21,29-30H,18,20,22-24H2,1H3,(H2,33,34,35,38)/t29-/m0/s1
InChIKeyGKIPRRXILIPLFF-LJAQVGFWSA-N
XLogP5.75
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea (CID 10323899) is 1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea is CN(Cc1ccccc1)c1cc(NC(=O)N[C@H]2CCN(CC(c3ccccc3)c3ccccc3)C2)ccn1.
What is the InChIKey of 1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea?
The InChIKey is GKIPRRXILIPLFF-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35N5O/c1-36(22-25-11-5-2-6-12-25)31-21-28(17-19-33-31)34-32(38)35-29-18-20-37(23-29)24-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-17,19,21,29-30H,18,20,22-24H2,1H3,(H2,33,34,35,38)/t29-/m0/s1.
What are the key properties of 1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea?
1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea has a molecular weight of 505.67 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 10323899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).