1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea

C26H23Cl2F2N5O — CID 69236530

IUPAC1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea
SMILESO=C(NNc1cc(-c2ccc(F)cc2F)nc2ccccc12)Nc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C26H23Cl2F2N5O/c27-11-13-35(14-12-28)19-8-6-18(7-9-19)31-26(36)34-33-25-16-24(20-10-5-17(29)15-22(20)30)32-23-4-2-1-3-21(23)25/h1-10,15-16H,11-14H2,(H,32,33)(H2,31,34,36)
InChIKeyKCQQSRQCQMPEDU-UHFFFAOYSA-N
MW530.41 g/mol
LogP6.61
Rot. Bonds9

About 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea (PubChem CID 69236530) has the molecular formula C26H23Cl2F2N5O and a molecular weight of 530.41 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea
PubChem CID69236530
Molecular FormulaC26H23Cl2F2N5O
Molecular Weight530.41 g/mol
Exact Mass529.12
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea
SMILESO=C(NNc1cc(-c2ccc(F)cc2F)nc2ccccc12)Nc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C26H23Cl2F2N5O/c27-11-13-35(14-12-28)19-8-6-18(7-9-19)31-26(36)34-33-25-16-24(20-10-5-17(29)15-22(20)30)32-23-4-2-1-3-21(23)25/h1-10,15-16H,11-14H2,(H,32,33)(H2,31,34,36)
InChIKeyKCQQSRQCQMPEDU-UHFFFAOYSA-N
XLogP6.61
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.41
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea (CID 69236530) is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea is O=C(NNc1cc(-c2ccc(F)cc2F)nc2ccccc12)Nc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea?
The InChIKey is KCQQSRQCQMPEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F2N5O/c27-11-13-35(14-12-28)19-8-6-18(7-9-19)31-26(36)34-33-25-16-24(20-10-5-17(29)15-22(20)30)32-23-4-2-1-3-21(23)25/h1-10,15-16H,11-14H2,(H,32,33)(H2,31,34,36).
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea?
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea has a molecular weight of 530.41 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea is sourced from PubChem (CID 69236530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).