N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide

C29H26N6O3 — CID 90423672

IUPACN-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCC(O)CO)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C29H26N6O3/c36-18-23(37)17-33-29(38)21-13-20(14-30-15-21)27-25-11-6-10-24(19-7-2-1-3-8-19)26(25)28(35-34-27)32-16-22-9-4-5-12-31-22/h1-15,23,36-37H,16-18H2,(H,32,35)(H,33,38)
InChIKeyGWHKYVKSGSXVSR-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.45
Rot. Bonds9

About N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide

N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide (PubChem CID 90423672) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
PubChem CID90423672
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC NameN-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCC(O)CO)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C29H26N6O3/c36-18-23(37)17-33-29(38)21-13-20(14-30-15-21)27-25-11-6-10-24(19-7-2-1-3-8-19)26(25)28(35-34-27)32-16-22-9-4-5-12-31-22/h1-15,23,36-37H,16-18H2,(H,32,35)(H,33,38)
InChIKeyGWHKYVKSGSXVSR-UHFFFAOYSA-N
XLogP3.45
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 118679911
azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
CID 161382134
5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbohydrazide
CID 67055923
5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
CID 157179339
[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea
CID 86270485
4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
CID 144706411
2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propanamide
CID 51030081
N-benzyl-4-(5-methylsulfonyl-3-pyridinyl)-8-phenylphthalazin-1-amine;5-[4-[(2-methylphenyl)methylamino]-5-phenylphthalazin-1-yl]pyridine-3-sulfonamide;4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 160673588
5-(2,3-difluorophenyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 42845828
N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
CID 90425098
5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyrimidine-2-carboxamide
CID 51030922
N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide
CID 86270291

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide (CID 90423672) is N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide is O=C(NCC(O)CO)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide?
The InChIKey is GWHKYVKSGSXVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c36-18-23(37)17-33-29(38)21-13-20(14-30-15-21)27-25-11-6-10-24(19-7-2-1-3-8-19)26(25)28(35-34-27)32-16-22-9-4-5-12-31-22/h1-15,23,36-37H,16-18H2,(H,32,35)(H,33,38).
What are the key properties of N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide?
N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 90423672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).