N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

C31H30FN7O — CID 25024336

IUPACN-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1ccc(-c2ccc3nc(N(C)C)nc(NCc4ccc(NC(=O)c5ccc(F)cc5)cc4)c3c2)cn1
InChIInChI=1S/C31H30FN7O/c1-38(2)28-16-10-23(19-33-28)22-9-15-27-26(17-22)29(37-31(36-27)39(3)4)34-18-20-5-13-25(14-6-20)35-30(40)21-7-11-24(32)12-8-21/h5-17,19H,18H2,1-4H3,(H,35,40)(H,34,36,37)
InChIKeyWVEQLRDSEPTHHS-UHFFFAOYSA-N
MW535.63 g/mol
LogP5.83
Rot. Bonds8

About N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 25024336) has the molecular formula C31H30FN7O and a molecular weight of 535.63 g/mol. Its IUPAC name is N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID25024336
Molecular FormulaC31H30FN7O
Molecular Weight535.63 g/mol
Exact Mass535.25
IUPAC NameN-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1ccc(-c2ccc3nc(N(C)C)nc(NCc4ccc(NC(=O)c5ccc(F)cc5)cc4)c3c2)cn1
InChIInChI=1S/C31H30FN7O/c1-38(2)28-16-10-23(19-33-28)22-9-15-27-26(17-22)29(37-31(36-27)39(3)4)34-18-20-5-13-25(14-6-20)35-30(40)21-7-11-24(32)12-8-21/h5-17,19H,18H2,1-4H3,(H,35,40)(H,34,36,37)
InChIKeyWVEQLRDSEPTHHS-UHFFFAOYSA-N
XLogP5.83
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (CID 25024336) is N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is CN(C)c1ccc(-c2ccc3nc(N(C)C)nc(NCc4ccc(NC(=O)c5ccc(F)cc5)cc4)c3c2)cn1.
What is the InChIKey of N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is WVEQLRDSEPTHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O/c1-38(2)28-16-10-23(19-33-28)22-9-15-27-26(17-22)29(37-31(36-27)39(3)4)34-18-20-5-13-25(14-6-20)35-30(40)21-7-11-24(32)12-8-21/h5-17,19H,18H2,1-4H3,(H,35,40)(H,34,36,37).
What are the key properties of N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 535.63 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 25024336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).