[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

C35H46BN7O7S — CID 68705162

About [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (PubChem CID 68705162) has the molecular formula C35H46BN7O7S and a molecular weight of 719.67 g/mol. Its IUPAC name is [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 68705162
• Molecular Formula: C35H46BN7O7S
• Molecular Weight: 719.67 g/mol
• Exact Mass: 719.33
• IUPAC Name: [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• SMILES: C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)C2CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.O=C(Nc1ccc(B(O)O)cc1)NC1CC1
• InChI: InChI=1S/C25H33N5O4S.C10H13BN2O3/c1-16-15-34-13-12-30(16)22-14-21(25(2,3)35(32,33)20-10-11-20)28-23(29-22)17-4-6-18(7-5-17)26-24(31)27-19-8-9-19;14-10(13-9-5-6-9)12-8-3-1-7(2-4-8)11(15)16/h4-7,14,16,19-20H,8-13,15H2,1-3H3,(H2,26,27,31);1-4,9,15-16H,5-6H2,(H2,12,13,14)/t16-;/m0./s1
• InChIKey: BDZRPEBHZJYTIN-NTISSMGPSA-N
• XLogP: 3.12
• TPSA: 195.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.67
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (CID 68705162) is [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)C2CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.O=C(Nc1ccc(B(O)O)cc1)NC1CC1.

What is the InChIKey of [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The InChIKey is BDZRPEBHZJYTIN-NTISSMGPSA-N. The full InChI is InChI=1S/C25H33N5O4S.C10H13BN2O3/c1-16-15-34-13-12-30(16)22-14-21(25(2,3)35(32,33)20-10-11-20)28-23(29-22)17-4-6-18(7-5-17)26-24(31)27-19-8-9-19;14-10(13-9-5-6-9)12-8-3-1-7(2-4-8)11(15)16/h4-7,14,16,19-20H,8-13,15H2,1-3H3,(H2,26,27,31);1-4,9,15-16H,5-6H2,(H2,12,13,14)/t16-;/m0./s1.

What are the key properties of [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 719.67 g/mol, XLogP of 3.12, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 68705162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).