1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea

C29H33N5O4S — CID 25167651

IUPAC1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESC[C@H]1COC[C@H](C)N1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C29H33N5O4S/c1-19-17-38-18-20(2)34(19)26-16-25(29(14-15-29)39(36,37)24-6-4-3-5-7-24)32-27(33-26)21-8-10-22(11-9-21)30-28(35)31-23-12-13-23/h3-11,16,19-20,23H,12-15,17-18H2,1-2H3,(H2,30,31,35)/t19-,20-/m0/s1
InChIKeyPADUHJGFBCCSJN-PMACEKPBSA-N
MW547.68 g/mol
LogP4.50
Rot. Bonds7

About 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea

1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea (PubChem CID 25167651) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
PubChem CID25167651
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESC[C@H]1COC[C@H](C)N1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C29H33N5O4S/c1-19-17-38-18-20(2)34(19)26-16-25(29(14-15-29)39(36,37)24-6-4-3-5-7-24)32-27(33-26)21-8-10-22(11-9-21)30-28(35)31-23-12-13-23/h3-11,16,19-20,23H,12-15,17-18H2,1-2H3,(H2,30,31,35)/t19-,20-/m0/s1
InChIKeyPADUHJGFBCCSJN-PMACEKPBSA-N
XLogP4.50
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea (CID 25167651) is 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea is C[C@H]1COC[C@H](C)N1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.
What is the InChIKey of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The InChIKey is PADUHJGFBCCSJN-PMACEKPBSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-19-17-38-18-20(2)34(19)26-16-25(29(14-15-29)39(36,37)24-6-4-3-5-7-24)32-27(33-26)21-8-10-22(11-9-21)30-28(35)31-23-12-13-23/h3-11,16,19-20,23H,12-15,17-18H2,1-2H3,(H2,30,31,35)/t19-,20-/m0/s1.
What are the key properties of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea has a molecular weight of 547.68 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 25167651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).