1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

C27H25ClFN7O2 — CID 127037735

IUPAC1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)cc2)CC1
InChIInChI=1S/C27H25ClFN7O2/c1-35-10-12-36(13-11-35)26(37)17-2-4-18(5-3-17)33-27(38)34-19-7-9-24-21(14-19)25(31-16-30-24)32-20-6-8-23(29)22(28)15-20/h2-9,14-16H,10-13H2,1H3,(H,30,31,32)(H2,33,34,38)
InChIKeyTZQYSULKNMJKSP-UHFFFAOYSA-N
MW534.00 g/mol
LogP5.20
Rot. Bonds5

About 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 127037735) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID127037735
Molecular FormulaC27H25ClFN7O2
Molecular Weight534.00 g/mol
Exact Mass533.17
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)cc2)CC1
InChIInChI=1S/C27H25ClFN7O2/c1-35-10-12-36(13-11-35)26(37)17-2-4-18(5-3-17)33-27(38)34-19-7-9-24-21(14-19)25(31-16-30-24)32-20-6-8-23(29)22(28)15-20/h2-9,14-16H,10-13H2,1H3,(H,30,31,32)(H2,33,34,38)
InChIKeyTZQYSULKNMJKSP-UHFFFAOYSA-N
XLogP5.20
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.00
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 127037735) is 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)cc2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is TZQYSULKNMJKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-35-10-12-36(13-11-35)26(37)17-2-4-18(5-3-17)33-27(38)34-19-7-9-24-21(14-19)25(31-16-30-24)32-20-6-8-23(29)22(28)15-20/h2-9,14-16H,10-13H2,1H3,(H,30,31,32)(H2,33,34,38).
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 534.00 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 127037735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).