1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea

C29H35N5O5S — CID 68844534

About 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea

1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea (PubChem CID 68844534) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea
• PubChem CID: 68844534
• Molecular Formula: C29H35N5O5S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.24
• IUPAC Name: 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea
• SMILES: CC[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(NC(=O)NC(C)(C)O)cc2)n1
• InChI: InChI=1S/C29H35N5O5S/c1-4-22-19-39-17-16-34(22)25-18-24(29(14-15-29)40(37,38)23-8-6-5-7-9-23)31-26(32-25)20-10-12-21(13-11-20)30-27(35)33-28(2,3)36/h5-13,18,22,36H,4,14-17,19H2,1-3H3,(H2,30,33,35)/t22-/m0/s1
• InChIKey: CADAXDIDOFCQIW-QFIPXVFZSA-N
• XLogP: 4.07
• TPSA: 133.75 Ų
• 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	565.70
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea?

The IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea (CID 68844534) is 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea.

What is the SMILES notation for 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea?

The canonical SMILES for 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea is CC[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(NC(=O)NC(C)(C)O)cc2)n1.

What is the InChIKey of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea?

The InChIKey is CADAXDIDOFCQIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-4-22-19-39-17-16-34(22)25-18-24(29(14-15-29)40(37,38)23-8-6-5-7-9-23)31-26(32-25)20-10-12-21(13-11-20)30-27(35)33-28(2,3)36/h5-13,18,22,36H,4,14-17,19H2,1-3H3,(H2,30,33,35)/t22-/m0/s1.

What are the key properties of 1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea?

1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea has a molecular weight of 565.70 g/mol, XLogP of 4.07, 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-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea is sourced from PubChem (CID 68844534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).