2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid

C27H29N5O6S — CID 68842791

IUPAC2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid
SMILESC[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(N(CC(=O)O)C(N)=O)cc2)n1
InChIInChI=1S/C27H29N5O6S/c1-18-17-38-14-13-31(18)23-15-22(27(11-12-27)39(36,37)21-5-3-2-4-6-21)29-25(30-23)19-7-9-20(10-8-19)32(26(28)35)16-24(33)34/h2-10,15,18H,11-14,16-17H2,1H3,(H2,28,35)(H,33,34)/t18-/m0/s1
InChIKeyMXEOSZIJPBUUFZ-SFHVURJKSA-N
MW551.63 g/mol
LogP2.80
Rot. Bonds8

About 2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid

2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid (PubChem CID 68842791) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is 2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid
PubChem CID68842791
Molecular FormulaC27H29N5O6S
Molecular Weight551.63 g/mol
Exact Mass551.18
IUPAC Name2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid
SMILESC[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(N(CC(=O)O)C(N)=O)cc2)n1
InChIInChI=1S/C27H29N5O6S/c1-18-17-38-14-13-31(18)23-15-22(27(11-12-27)39(36,37)21-5-3-2-4-6-21)29-25(30-23)19-7-9-20(10-8-19)32(26(28)35)16-24(33)34/h2-10,15,18H,11-14,16-17H2,1H3,(H2,28,35)(H,33,34)/t18-/m0/s1
InChIKeyMXEOSZIJPBUUFZ-SFHVURJKSA-N
XLogP2.80
TPSA156.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68954130
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-propylurea
CID 68843193
phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 76561499
1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea
CID 89213595
[4-[4-[1-(2,6-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68951133
1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea
CID 68844534
(3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine
CID 157257781
1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68846657
1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68956815
3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide
CID 68952978
1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 25167651
3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 59379934

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid?
The IUPAC name of 2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid (CID 68842791) is 2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid?
The canonical SMILES for 2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid is C[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(N(CC(=O)O)C(N)=O)cc2)n1.
What is the InChIKey of 2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid?
The InChIKey is MXEOSZIJPBUUFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-18-17-38-14-13-31(18)23-15-22(27(11-12-27)39(36,37)21-5-3-2-4-6-21)29-25(30-23)19-7-9-20(10-8-19)32(26(28)35)16-24(33)34/h2-10,15,18H,11-14,16-17H2,1H3,(H2,28,35)(H,33,34)/t18-/m0/s1.
What are the key properties of 2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid?
2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid has a molecular weight of 551.63 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid is sourced from PubChem (CID 68842791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).