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

C33H42BN7O7S — CID 68712649

IUPAC[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)C2CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.O=C(Nc1ccc(B(O)O)cc1)NC1CC1
InChIInChI=1S/C23H29N5O4S.C10H13BN2O3/c1-15-13-32-11-10-28(15)21-12-19(14-33(30,31)20-8-9-20)24-22(27-21)16-2-4-17(5-3-16)25-23(29)26-18-6-7-18;14-10(13-9-5-6-9)12-8-3-1-7(2-4-8)11(15)16/h2-5,12,15,18,20H,6-11,13-14H2,1H3,(H2,25,26,29);1-4,9,15-16H,5-6H2,(H2,12,13,14)/t15-;/m0./s1
InChIKeyDRWDNINUCSPVSD-RSAXXLAASA-N
MW691.62 g/mol
LogP2.38
Rot. Bonds10

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

[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (PubChem CID 68712649) has the molecular formula C33H42BN7O7S and a molecular weight of 691.62 g/mol. Its IUPAC name is [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-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-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
PubChem CID68712649
Molecular FormulaC33H42BN7O7S
Molecular Weight691.62 g/mol
Exact Mass691.30
IUPAC Name[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)C2CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.O=C(Nc1ccc(B(O)O)cc1)NC1CC1
InChIInChI=1S/C23H29N5O4S.C10H13BN2O3/c1-15-13-32-11-10-28(15)21-12-19(14-33(30,31)20-8-9-20)24-22(27-21)16-2-4-17(5-3-16)25-23(29)26-18-6-7-18;14-10(13-9-5-6-9)12-8-3-1-7(2-4-8)11(15)16/h2-5,12,15,18,20H,6-11,13-14H2,1H3,(H2,25,26,29);1-4,9,15-16H,5-6H2,(H2,12,13,14)/t15-;/m0./s1
InChIKeyDRWDNINUCSPVSD-RSAXXLAASA-N
XLogP2.38
TPSA195.11 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.62
LogP ≤ 52.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[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
2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
CID 68712481
1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 57462636
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462632
1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57462715
1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 57462724
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylsulfonylphenyl)pyrimidin-2-yl]phenyl]urea
CID 67382447
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
1-[4-[4-(tert-butylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59379978
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427793

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-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-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (CID 68712649) is [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-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-(cyclopropylsulfonylmethyl)-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-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(CS(=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-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?
The InChIKey is DRWDNINUCSPVSD-RSAXXLAASA-N. The full InChI is InChI=1S/C23H29N5O4S.C10H13BN2O3/c1-15-13-32-11-10-28(15)21-12-19(14-33(30,31)20-8-9-20)24-22(27-21)16-2-4-17(5-3-16)25-23(29)26-18-6-7-18;14-10(13-9-5-6-9)12-8-3-1-7(2-4-8)11(15)16/h2-5,12,15,18,20H,6-11,13-14H2,1H3,(H2,25,26,29);1-4,9,15-16H,5-6H2,(H2,12,13,14)/t15-;/m0./s1.
What are the key properties of [4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?
[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 691.62 g/mol, XLogP of 2.38, 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-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 68712649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).