2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide

C29H25FN8O2 — CID 127041044

IUPAC2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2cccc3cc(C(=O)N4CCN(c5ccccn5)CC4)cnc23)c2cccc(F)c2n1
InChIInChI=1S/C29H25FN8O2/c30-22-8-4-7-21-25(22)35-29(31)36-26(21)27(39)34-16-19-6-3-5-18-15-20(17-33-24(18)19)28(40)38-13-11-37(12-14-38)23-9-1-2-10-32-23/h1-10,15,17H,11-14,16H2,(H,34,39)(H2,31,35,36)
InChIKeyWLYOQVKDDTUQHJ-UHFFFAOYSA-N
MW536.57 g/mol
LogP3.19
Rot. Bonds5

About 2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide

2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide (PubChem CID 127041044) has the molecular formula C29H25FN8O2 and a molecular weight of 536.57 g/mol. Its IUPAC name is 2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide
PubChem CID127041044
Molecular FormulaC29H25FN8O2
Molecular Weight536.57 g/mol
Exact Mass536.21
IUPAC Name2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2cccc3cc(C(=O)N4CCN(c5ccccn5)CC4)cnc23)c2cccc(F)c2n1
InChIInChI=1S/C29H25FN8O2/c30-22-8-4-7-21-25(22)35-29(31)36-26(21)27(39)34-16-19-6-3-5-18-15-20(17-33-24(18)19)28(40)38-13-11-37(12-14-38)23-9-1-2-10-32-23/h1-10,15,17H,11-14,16H2,(H,34,39)(H2,31,35,36)
InChIKeyWLYOQVKDDTUQHJ-UHFFFAOYSA-N
XLogP3.19
TPSA130.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide?
The IUPAC name of 2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide (CID 127041044) is 2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide?
The canonical SMILES for 2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide is Nc1nc(C(=O)NCc2cccc3cc(C(=O)N4CCN(c5ccccn5)CC4)cnc23)c2cccc(F)c2n1.
What is the InChIKey of 2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide?
The InChIKey is WLYOQVKDDTUQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O2/c30-22-8-4-7-21-25(22)35-29(31)36-26(21)27(39)34-16-19-6-3-5-18-15-20(17-33-24(18)19)28(40)38-13-11-37(12-14-38)23-9-1-2-10-32-23/h1-10,15,17H,11-14,16H2,(H,34,39)(H2,31,35,36).
What are the key properties of 2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide?
2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide has a molecular weight of 536.57 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-fluoro-N-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)quinolin-8-yl]methyl]quinazoline-4-carboxamide is sourced from PubChem (CID 127041044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).