1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one

C24H24N8O — CID 167634277

IUPAC1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one
SMILESC#Cc1cnc(N[C@@H]2CCN(c3nnc(N4CCC4)c4cc(CC(=O)C=C)ccc34)C2)nn1
InChIInChI=1S/C24H24N8O/c1-3-17-14-25-24(30-27-17)26-18-8-11-32(15-18)22-20-7-6-16(12-19(33)4-2)13-21(20)23(29-28-22)31-9-5-10-31/h1,4,6-7,13-14,18H,2,5,8-12,15H2,(H,25,26,30)/t18-/m1/s1
InChIKeyOGCSYFCFMDCZMG-GOSISDBHSA-N
MW440.51 g/mol
LogP1.99
Rot. Bonds7

About 1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one

1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one (PubChem CID 167634277) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one
PubChem CID167634277
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one
SMILESC#Cc1cnc(N[C@@H]2CCN(c3nnc(N4CCC4)c4cc(CC(=O)C=C)ccc34)C2)nn1
InChIInChI=1S/C24H24N8O/c1-3-17-14-25-24(30-27-17)26-18-8-11-32(15-18)22-20-7-6-16(12-19(33)4-2)13-21(20)23(29-28-22)31-9-5-10-31/h1,4,6-7,13-14,18H,2,5,8-12,15H2,(H,25,26,30)/t18-/m1/s1
InChIKeyOGCSYFCFMDCZMG-GOSISDBHSA-N
XLogP1.99
TPSA100.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one with MolForge

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Related Compounds

2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
CID 155581972
N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
CID 163288761
N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
CID 166048301
N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide
CID 155582170
4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]pyridine-2-carboxamide
CID 154794198
N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide
CID 158681242
1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158218313
1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 159180199
1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146229
N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690648
[2-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-4-pyridinyl]methanol
CID 154741640
1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one
CID 160821976

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one?
The IUPAC name of 1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one (CID 167634277) is 1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one.
What is the SMILES notation for 1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one?
The canonical SMILES for 1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one is C#Cc1cnc(N[C@@H]2CCN(c3nnc(N4CCC4)c4cc(CC(=O)C=C)ccc34)C2)nn1.
What is the InChIKey of 1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one?
The InChIKey is OGCSYFCFMDCZMG-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N8O/c1-3-17-14-25-24(30-27-17)26-18-8-11-32(15-18)22-20-7-6-16(12-19(33)4-2)13-21(20)23(29-28-22)31-9-5-10-31/h1,4,6-7,13-14,18H,2,5,8-12,15H2,(H,25,26,30)/t18-/m1/s1.
What are the key properties of 1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one?
1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one has a molecular weight of 440.51 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-yl)-1-[(3R)-3-[(6-ethynyl-1,2,4-triazin-3-yl)amino]pyrrolidin-1-yl]phthalazin-6-yl]but-3-en-2-one is sourced from PubChem (CID 167634277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).