2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide

C44H34F2N10O2 — CID 139453790

IUPAC2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide
SMILESCc1cc(-c2ncccc2-c2cc(-c3cc(-c4ncccc4-c4ccc5ncnc(NC(C)C(N)=O)c5c4)ccc3F)c3ncnc(NCC(N)=O)c3c2)ccc1F
InChIInChI=1S/C44H34F2N10O2/c1-23-15-26(7-10-35(23)45)39-30(6-4-14-49-39)28-18-32(41-34(19-28)43(54-22-53-41)51-20-38(47)57)31-17-27(8-11-36(31)46)40-29(5-3-13-50-40)25-9-12-37-33(16-25)44(55-21-52-37)56-24(2)42(48)58/h3-19,21-22,24H,20H2,1-2H3,(H2,47,57)(H2,48,58)(H,51,53,54)(H,52,55,56)
InChIKeyVQTQOFQUZCWPLE-UHFFFAOYSA-N
MW772.82 g/mol
LogP7.47
Rot. Bonds11

About 2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide

2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide (PubChem CID 139453790) has the molecular formula C44H34F2N10O2 and a molecular weight of 772.82 g/mol. Its IUPAC name is 2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide.

Molecular Properties

Compound Name2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide
PubChem CID139453790
Molecular FormulaC44H34F2N10O2
Molecular Weight772.82 g/mol
Exact Mass772.28
IUPAC Name2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide
SMILESCc1cc(-c2ncccc2-c2cc(-c3cc(-c4ncccc4-c4ccc5ncnc(NC(C)C(N)=O)c5c4)ccc3F)c3ncnc(NCC(N)=O)c3c2)ccc1F
InChIInChI=1S/C44H34F2N10O2/c1-23-15-26(7-10-35(23)45)39-30(6-4-14-49-39)28-18-32(41-34(19-28)43(54-22-53-41)51-20-38(47)57)31-17-27(8-11-36(31)46)40-29(5-3-13-50-40)25-9-12-37-33(16-25)44(55-21-52-37)56-24(2)42(48)58/h3-19,21-22,24H,20H2,1-2H3,(H2,47,57)(H2,48,58)(H,51,53,54)(H,52,55,56)
InChIKeyVQTQOFQUZCWPLE-UHFFFAOYSA-N
XLogP7.47
TPSA187.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.82
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide?
The IUPAC name of 2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide (CID 139453790) is 2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide.
What is the SMILES notation for 2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide?
The canonical SMILES for 2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide is Cc1cc(-c2ncccc2-c2cc(-c3cc(-c4ncccc4-c4ccc5ncnc(NC(C)C(N)=O)c5c4)ccc3F)c3ncnc(NCC(N)=O)c3c2)ccc1F.
What is the InChIKey of 2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide?
The InChIKey is VQTQOFQUZCWPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F2N10O2/c1-23-15-26(7-10-35(23)45)39-30(6-4-14-49-39)28-18-32(41-34(19-28)43(54-22-53-41)51-20-38(47)57)31-17-27(8-11-36(31)46)40-29(5-3-13-50-40)25-9-12-37-33(16-25)44(55-21-52-37)56-24(2)42(48)58/h3-19,21-22,24H,20H2,1-2H3,(H2,47,57)(H2,48,58)(H,51,53,54)(H,52,55,56).
What are the key properties of 2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide?
2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide has a molecular weight of 772.82 g/mol, XLogP of 7.47, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[3-[4-[(2-amino-2-oxoethyl)amino]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-8-yl]-4-fluorophenyl]-3-pyridinyl]quinazolin-4-yl]amino]propanamide is sourced from PubChem (CID 139453790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).