1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea

About 1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea

1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea (PubChem CID 89213595) has the molecular formula C27H30F2N6O4S and a molecular weight of 572.64 g/mol. Its IUPAC name is 1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea.

Molecular Properties

Compound Name	1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea
PubChem CID	89213595
Molecular Formula	C27H30F2N6O4S
Molecular Weight	572.64 g/mol
Exact Mass	572.20
IUPAC Name	1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea
SMILES	C[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccc(N)cc3)CC2)nc(-c2ccc(NC(=O)NCC(F)F)cc2)n1
InChI	InChI=1S/C27H30F2N6O4S/c1-17-16-39-13-12-35(17)24-14-22(27(10-11-27)40(37,38)21-8-4-19(30)5-9-21)33-25(34-24)18-2-6-20(7-3-18)32-26(36)31-15-23(28)29/h2-9,14,17,23H,10-13,15-16,30H2,1H3,(H2,31,32,36)/t17-/m0/s1
InChIKey	CIIRZMPBTGWQRJ-KRWDZBQOSA-N
XLogP	3.80
TPSA	139.54 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea?

The IUPAC name of 1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea (CID 89213595) is 1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea.

What is the SMILES notation for 1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea?

The canonical SMILES for 1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea is C[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccc(N)cc3)CC2)nc(-c2ccc(NC(=O)NCC(F)F)cc2)n1.

What is the InChIKey of 1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea?

The InChIKey is CIIRZMPBTGWQRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30F2N6O4S/c1-17-16-39-13-12-35(17)24-14-22(27(10-11-27)40(37,38)21-8-4-19(30)5-9-21)33-25(34-24)18-2-6-20(7-3-18)32-26(36)31-15-23(28)29/h2-9,14,17,23H,10-13,15-16,30H2,1H3,(H2,31,32,36)/t17-/m0/s1.

What are the key properties of 1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea?

1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea has a molecular weight of 572.64 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea is sourced from PubChem (CID 89213595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).