Urea deriv. 35

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(CC1)CC2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)N(C)C4=NC(=NC=C4)NC5=CC=C(C=C5)CS(=O)(=O)C
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
MW614.80 g/mol
LogP3.50
Rot. Bonds10

About Urea deriv. 35

Urea deriv. 35 (PubChem CID 5329841) has the molecular formula C32H38N8O3S and a molecular weight of 614.80 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 NameUrea deriv. 35
PubChem CID5329841
Molecular FormulaC32H38N8O3S
Molecular Weight614.80 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(CC1)CC2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)N(C)C4=NC(=NC=C4)NC5=CC=C(C=C5)CS(=O)(=O)C
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
XLogP3.50
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity980

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.80
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Urea deriv. 35?
The IUPAC name of Urea deriv. 35 (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 Urea deriv. 35?
The canonical SMILES for Urea deriv. 35 is CN1CCN(CC1)CC2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)N(C)C4=NC(=NC=C4)NC5=CC=C(C=C5)CS(=O)(=O)C.
What is the InChIKey of Urea deriv. 35?
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 Urea deriv. 35?
Urea deriv. 35 has a molecular weight of 614.80 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Urea deriv. 35 is sourced from PubChem (CID 5329841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).