1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea

C27H26Cl2FN5O — CID 90682611

IUPAC1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea
SMILESCc1cc(Nc2ccc(F)cc2)c2cc(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)ccc2n1
InChIInChI=1S/C27H26Cl2FN5O/c1-18-16-26(32-20-4-2-19(30)3-5-20)24-17-22(8-11-25(24)31-18)34-27(36)33-21-6-9-23(10-7-21)35(14-12-28)15-13-29/h2-11,16-17H,12-15H2,1H3,(H,31,32)(H2,33,34,36)
InChIKeyFETXRTIOKHCVNM-UHFFFAOYSA-N
MW526.44 g/mol
LogP7.35
Rot. Bonds9

About 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea (PubChem CID 90682611) has the molecular formula C27H26Cl2FN5O and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea
PubChem CID90682611
Molecular FormulaC27H26Cl2FN5O
Molecular Weight526.44 g/mol
Exact Mass525.15
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea
SMILESCc1cc(Nc2ccc(F)cc2)c2cc(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)ccc2n1
InChIInChI=1S/C27H26Cl2FN5O/c1-18-16-26(32-20-4-2-19(30)3-5-20)24-17-22(8-11-25(24)31-18)34-27(36)33-21-6-9-23(10-7-21)35(14-12-28)15-13-29/h2-11,16-17H,12-15H2,1H3,(H,31,32)(H2,33,34,36)
InChIKeyFETXRTIOKHCVNM-UHFFFAOYSA-N
XLogP7.35
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 57.35
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'}

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Related Compounds

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea
CID 90682626
1-(4-amino-2-methylquinolin-6-yl)-3-(4-fluorophenyl)urea
CID 73055603
N-[6-[(4-chlorophenyl)carbamoylamino]-2-methylquinolin-4-yl]acetamide
CID 44569374
N-(4-fluorophenyl)-6-methoxy-2-methylquinolin-4-amine
CID 798853
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea
CID 56680549
2-chloro-N-[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-methylquinolin-4-yl]benzamide
CID 44569798
4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide
CID 46207010
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,4-difluorophenyl)quinolin-4-yl]amino]urea
CID 69236530
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea
CID 69237876
4-[(2-methylquinolin-6-yl)carbamoylamino]benzoic acid
CID 90833428
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
N-[6-[(3,4-dichlorophenyl)carbamoylamino]-2-methylquinolin-4-yl]-2-piperidin-1-ylacetamide
CID 44569723

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea (CID 90682611) is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea is Cc1cc(Nc2ccc(F)cc2)c2cc(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)ccc2n1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea?
The InChIKey is FETXRTIOKHCVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O/c1-18-16-26(32-20-4-2-19(30)3-5-20)24-17-22(8-11-25(24)31-18)34-27(36)33-21-6-9-23(10-7-21)35(14-12-28)15-13-29/h2-11,16-17H,12-15H2,1H3,(H,31,32)(H2,33,34,36).
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea?
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea has a molecular weight of 526.44 g/mol, XLogP of 7.35, 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-[4-(4-fluoroanilino)-2-methylquinolin-6-yl]urea is sourced from PubChem (CID 90682611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).