1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

C35H34FN9O3 — CID 67576479

IUPAC1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cn3)cc2)CC1
InChIInChI=1S/C35H34FN9O3/c1-43-11-13-45(14-12-43)34(46)23-4-7-26(8-5-23)39-35(47)41-31-9-6-25(22-38-31)32-40-30-20-27(24-3-2-10-37-21-24)29(36)19-28(30)33(42-32)44-15-17-48-18-16-44/h2-10,19-22H,11-18H2,1H3,(H2,38,39,41,47)
InChIKeyQUNYLWBZFNZVAZ-UHFFFAOYSA-N
MW647.72 g/mol
LogP4.76
Rot. Bonds6

About 1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 67576479) has the molecular formula C35H34FN9O3 and a molecular weight of 647.72 g/mol. Its IUPAC name is 1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID67576479
Molecular FormulaC35H34FN9O3
Molecular Weight647.72 g/mol
Exact Mass647.28
IUPAC Name1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cn3)cc2)CC1
InChIInChI=1S/C35H34FN9O3/c1-43-11-13-45(14-12-43)34(46)23-4-7-26(8-5-23)39-35(47)41-31-9-6-25(22-38-31)32-40-30-20-27(24-3-2-10-37-21-24)29(36)19-28(30)33(42-32)44-15-17-48-18-16-44/h2-10,19-22H,11-18H2,1H3,(H2,38,39,41,47)
InChIKeyQUNYLWBZFNZVAZ-UHFFFAOYSA-N
XLogP4.76
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.72
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 67576479) is 1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cn3)cc2)CC1.
What is the InChIKey of 1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is QUNYLWBZFNZVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN9O3/c1-43-11-13-45(14-12-43)34(46)23-4-7-26(8-5-23)39-35(47)41-31-9-6-25(22-38-31)32-40-30-20-27(24-3-2-10-37-21-24)29(36)19-28(30)33(42-32)44-15-17-48-18-16-44/h2-10,19-22H,11-18H2,1H3,(H2,38,39,41,47).
What are the key properties of 1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 647.72 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)-2-pyridinyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 67576479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).