7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one

C34H37N7O4 — CID 44553558

IUPAC7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one
SMILESCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)cccc1N1CNc2cc(C(C)(C)C)ccc2C1=O
InChIInChI=1S/C34H37N7O4/c1-21-24(7-6-8-29(21)41-20-36-26-17-23(34(2,3)4)10-11-25(26)32(41)43)27-18-28(33(44)39(5)38-27)37-30-12-9-22(19-35-30)31(42)40-13-15-45-16-14-40/h6-12,17-19,36H,13-16,20H2,1-5H3,(H,35,37)
InChIKeyGCQWEOSRQDEIAH-UHFFFAOYSA-N
MW607.72 g/mol
LogP4.69
Rot. Bonds5

About 7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one

7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 44553558) has the molecular formula C34H37N7O4 and a molecular weight of 607.72 g/mol. Its IUPAC name is 7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID44553558
Molecular FormulaC34H37N7O4
Molecular Weight607.72 g/mol
Exact Mass607.29
IUPAC Name7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one
SMILESCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)cccc1N1CNc2cc(C(C)(C)C)ccc2C1=O
InChIInChI=1S/C34H37N7O4/c1-21-24(7-6-8-29(21)41-20-36-26-17-23(34(2,3)4)10-11-25(26)32(41)43)27-18-28(33(44)39(5)38-27)37-30-12-9-22(19-35-30)31(42)40-13-15-45-16-14-40/h6-12,17-19,36H,13-16,20H2,1-5H3,(H,35,37)
InChIKeyGCQWEOSRQDEIAH-UHFFFAOYSA-N
XLogP4.69
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.72
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one (CID 44553558) is 7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one is Cc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)cccc1N1CNc2cc(C(C)(C)C)ccc2C1=O.
What is the InChIKey of 7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is GCQWEOSRQDEIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O4/c1-21-24(7-6-8-29(21)41-20-36-26-17-23(34(2,3)4)10-11-25(26)32(41)43)27-18-28(33(44)39(5)38-27)37-30-12-9-22(19-35-30)31(42)40-13-15-45-16-14-40/h6-12,17-19,36H,13-16,20H2,1-5H3,(H,35,37).
What are the key properties of 7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one?
7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 607.72 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 44553558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).