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

C36H34F2N8O3 — CID 67517389

IUPAC1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cc3F)cc2)CC1
InChIInChI=1S/C36H34F2N8O3/c1-44-11-13-46(14-12-44)35(47)23-4-7-26(8-5-23)40-36(48)42-31-9-6-24(19-30(31)38)33-41-32-21-27(25-3-2-10-39-22-25)29(37)20-28(32)34(43-33)45-15-17-49-18-16-45/h2-10,19-22H,11-18H2,1H3,(H2,40,42,48)
InChIKeyGZUSRZHRPAHTBS-UHFFFAOYSA-N
MW664.72 g/mol
LogP5.51
Rot. Bonds6

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

1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 67517389) has the molecular formula C36H34F2N8O3 and a molecular weight of 664.72 g/mol. Its IUPAC name is 1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID67517389
Molecular FormulaC36H34F2N8O3
Molecular Weight664.72 g/mol
Exact Mass664.27
IUPAC Name1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cc3F)cc2)CC1
InChIInChI=1S/C36H34F2N8O3/c1-44-11-13-46(14-12-44)35(47)23-4-7-26(8-5-23)40-36(48)42-31-9-6-24(19-30(31)38)33-41-32-21-27(25-3-2-10-39-22-25)29(37)20-28(32)34(43-33)45-15-17-49-18-16-45/h2-10,19-22H,11-18H2,1H3,(H2,40,42,48)
InChIKeyGZUSRZHRPAHTBS-UHFFFAOYSA-N
XLogP5.51
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 67517389) is 1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cc3F)cc2)CC1.
What is the InChIKey of 1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is GZUSRZHRPAHTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N8O3/c1-44-11-13-46(14-12-44)35(47)23-4-7-26(8-5-23)40-36(48)42-31-9-6-24(19-30(31)38)33-41-32-21-27(25-3-2-10-39-22-25)29(37)20-28(32)34(43-33)45-15-17-49-18-16-45/h2-10,19-22H,11-18H2,1H3,(H2,40,42,48).
What are the key properties of 1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 664.72 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 67517389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).