[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea

C27H22N6O — CID 86270485

IUPAC[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea
SMILESNC(=O)Nc1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H22N6O/c28-27(34)31-21-14-20(16-29-17-21)25-23-13-7-12-22(19-10-5-2-6-11-19)24(23)26(33-32-25)30-15-18-8-3-1-4-9-18/h1-14,16-17H,15H2,(H,30,33)(H3,28,31,34)
InChIKeyJHQKOINYOHFAQU-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.46
Rot. Bonds6

About [5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea

[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea (PubChem CID 86270485) has the molecular formula C27H22N6O and a molecular weight of 446.51 g/mol. Its IUPAC name is [5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea
PubChem CID86270485
Molecular FormulaC27H22N6O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea
SMILESNC(=O)Nc1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H22N6O/c28-27(34)31-21-14-20(16-29-17-21)25-23-13-7-12-22(19-10-5-2-6-11-19)24(23)26(33-32-25)30-15-18-8-3-1-4-9-18/h1-14,16-17H,15H2,(H,30,33)(H3,28,31,34)
InChIKeyJHQKOINYOHFAQU-UHFFFAOYSA-N
XLogP5.46
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of [5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea (CID 86270485) is [5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for [5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for [5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea is NC(=O)Nc1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of [5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea?
The InChIKey is JHQKOINYOHFAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O/c28-27(34)31-21-14-20(16-29-17-21)25-23-13-7-12-22(19-10-5-2-6-11-19)24(23)26(33-32-25)30-15-18-8-3-1-4-9-18/h1-14,16-17H,15H2,(H,30,33)(H3,28,31,34).
What are the key properties of [5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea?
[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea has a molecular weight of 446.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 86270485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).