1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

C32H38N8O3S — CID 5329841

IUPAC1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)cc3)cc2)CC1
InChIInChI=1S/C32H38N8O3S/c1-38-18-20-40(21-19-38)22-24-4-8-27(9-5-24)35-32(41)36-28-12-14-29(15-13-28)39(2)30-16-17-33-31(37-30)34-26-10-6-25(7-11-26)23-44(3,42)43/h4-17H,18-23H2,1-3H3,(H,33,34,37)(H2,35,36,41)
InChIKeyWUUXQSKAAWHECK-UHFFFAOYSA-N
MW614.78 g/mol
LogP4.92
Rot. Bonds10

About 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 5329841) has the molecular formula C32H38N8O3S and a molecular weight of 614.78 g/mol. Its IUPAC name is 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
PubChem CID5329841
Molecular FormulaC32H38N8O3S
Molecular Weight614.78 g/mol
Exact Mass614.28
IUPAC Name1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)cc3)cc2)CC1
InChIInChI=1S/C32H38N8O3S/c1-38-18-20-40(21-19-38)22-24-4-8-27(9-5-24)35-32(41)36-28-12-14-29(15-13-28)39(2)30-16-17-33-31(37-30)34-26-10-6-25(7-11-26)23-44(3,42)43/h4-17H,18-23H2,1-3H3,(H,33,34,37)(H2,35,36,41)
InChIKeyWUUXQSKAAWHECK-UHFFFAOYSA-N
XLogP4.92
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Urea isostere 1
CID 5329816
Urea deriv. 30
CID 5329836
Urea isostere 11
CID 5329817
Urea isostere 13
CID 5329819
Urea isostere 14
CID 5329820
Urea isostere 15
CID 5329821
Urea deriv. 18
CID 5329824
Urea deriv. 21
CID 5329827
1-(2,6-Dichlorophenyl)-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
CID 5329831
Urea deriv. 26
CID 5329832
Urea deriv. 27
CID 5329833
Urea deriv. 29
CID 5329835

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 5329841) is 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The InChIKey is WUUXQSKAAWHECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3S/c1-38-18-20-40(21-19-38)22-24-4-8-27(9-5-24)35-32(41)36-28-12-14-29(15-13-28)39(2)30-16-17-33-31(37-30)34-26-10-6-25(7-11-26)23-44(3,42)43/h4-17H,18-23H2,1-3H3,(H,33,34,37)(H2,35,36,41).
What are the key properties of 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 614.78 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 5329841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).