2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol

C27H26N6O — CID 67340407

IUPAC2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(C(C)(C)O)c5)nncc34)ccc2n1
InChIInChI=1S/C27H26N6O/c1-16-8-10-21-22(24(16)17-9-11-23-18(12-17)14-29-26(28-4)32-23)15-30-33-25(21)31-20-7-5-6-19(13-20)27(2,3)34/h5-15,34H,1-4H3,(H,31,33)(H,28,29,32)
InChIKeyOIJLJZZJICDELR-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.56
Rot. Bonds5

About 2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol

2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol (PubChem CID 67340407) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol
PubChem CID67340407
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(C(C)(C)O)c5)nncc34)ccc2n1
InChIInChI=1S/C27H26N6O/c1-16-8-10-21-22(24(16)17-9-11-23-18(12-17)14-29-26(28-4)32-23)15-30-33-25(21)31-20-7-5-6-19(13-20)27(2,3)34/h5-15,34H,1-4H3,(H,31,33)(H,28,29,32)
InChIKeyOIJLJZZJICDELR-UHFFFAOYSA-N
XLogP5.56
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol?
The IUPAC name of 2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol (CID 67340407) is 2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol?
The canonical SMILES for 2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol is CNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(C(C)(C)O)c5)nncc34)ccc2n1.
What is the InChIKey of 2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol?
The InChIKey is OIJLJZZJICDELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-16-8-10-21-22(24(16)17-9-11-23-18(12-17)14-29-26(28-4)32-23)15-30-33-25(21)31-20-7-5-6-19(13-20)27(2,3)34/h5-15,34H,1-4H3,(H,31,33)(H,28,29,32).
What are the key properties of 2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol?
2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol has a molecular weight of 450.55 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]phthalazin-1-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 67340407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).