1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea

C30H39N5O4S — CID 57462636

IUPAC1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C30H39N5O4S/c1-19-17-39-9-8-35(19)27-13-26(18-40(37,38)30-14-20-10-21(15-30)12-22(11-20)16-30)31-28(34-27)23-2-4-24(5-3-23)32-29(36)33-25-6-7-25/h2-5,13,19-22,25H,6-12,14-18H2,1H3,(H2,32,33,36)/t19-,20?,21?,22?,30?/m0/s1
InChIKeyLBJDMQJOKQVDCD-BLNXRSMSSA-N
MW565.74 g/mol
LogP4.54
Rot. Bonds7

About 1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea

1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea (PubChem CID 57462636) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is 1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
PubChem CID57462636
Molecular FormulaC30H39N5O4S
Molecular Weight565.74 g/mol
Exact Mass565.27
IUPAC Name1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C30H39N5O4S/c1-19-17-39-9-8-35(19)27-13-26(18-40(37,38)30-14-20-10-21(15-30)12-22(11-20)16-30)31-28(34-27)23-2-4-24(5-3-23)32-29(36)33-25-6-7-25/h2-5,13,19-22,25H,6-12,14-18H2,1H3,(H2,32,33,36)/t19-,20?,21?,22?,30?/m0/s1
InChIKeyLBJDMQJOKQVDCD-BLNXRSMSSA-N
XLogP4.54
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
CID 68712481
[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68712649
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-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
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-(3-methylsulfonylphenyl)pyrimidin-2-yl]phenyl]urea
CID 67382447
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1,3-thiazol-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57462620
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
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 57462689

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea (CID 57462636) is 1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea is C[C@H]1COCCN1c1cc(CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.
What is the InChIKey of 1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The InChIKey is LBJDMQJOKQVDCD-BLNXRSMSSA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-19-17-39-9-8-35(19)27-13-26(18-40(37,38)30-14-20-10-21(15-30)12-22(11-20)16-30)31-28(34-27)23-2-4-24(5-3-23)32-29(36)33-25-6-7-25/h2-5,13,19-22,25H,6-12,14-18H2,1H3,(H2,32,33,36)/t19-,20?,21?,22?,30?/m0/s1.
What are the key properties of 1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea has a molecular weight of 565.74 g/mol, XLogP of 4.54, 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-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 57462636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).