2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide

C30H26FN7O2 — CID 127041638

IUPAC2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2cccc3c(C(=O)N4CCN(c5ccccc5)CC4)ccnc23)c2cccc(F)c2n1
InChIInChI=1S/C30H26FN7O2/c31-24-11-5-10-23-26(24)35-30(32)36-27(23)28(39)34-18-19-6-4-9-21-22(12-13-33-25(19)21)29(40)38-16-14-37(15-17-38)20-7-2-1-3-8-20/h1-13H,14-18H2,(H,34,39)(H2,32,35,36)
InChIKeyHXAXJWAXDGSVLG-UHFFFAOYSA-N
MW535.58 g/mol
LogP3.79
Rot. Bonds5

About 2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide

2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide (PubChem CID 127041638) has the molecular formula C30H26FN7O2 and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide
PubChem CID127041638
Molecular FormulaC30H26FN7O2
Molecular Weight535.58 g/mol
Exact Mass535.21
IUPAC Name2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2cccc3c(C(=O)N4CCN(c5ccccc5)CC4)ccnc23)c2cccc(F)c2n1
InChIInChI=1S/C30H26FN7O2/c31-24-11-5-10-23-26(24)35-30(32)36-27(23)28(39)34-18-19-6-4-9-21-22(12-13-33-25(19)21)29(40)38-16-14-37(15-17-38)20-7-2-1-3-8-20/h1-13H,14-18H2,(H,34,39)(H2,32,35,36)
InChIKeyHXAXJWAXDGSVLG-UHFFFAOYSA-N
XLogP3.79
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide?
The IUPAC name of 2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide (CID 127041638) is 2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide?
The canonical SMILES for 2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide is Nc1nc(C(=O)NCc2cccc3c(C(=O)N4CCN(c5ccccc5)CC4)ccnc23)c2cccc(F)c2n1.
What is the InChIKey of 2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide?
The InChIKey is HXAXJWAXDGSVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O2/c31-24-11-5-10-23-26(24)35-30(32)36-27(23)28(39)34-18-19-6-4-9-21-22(12-13-33-25(19)21)29(40)38-16-14-37(15-17-38)20-7-2-1-3-8-20/h1-13H,14-18H2,(H,34,39)(H2,32,35,36).
What are the key properties of 2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide?
2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide has a molecular weight of 535.58 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-fluoro-N-[[4-(4-phenylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide is sourced from PubChem (CID 127041638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).