5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one

C32H32ClN7O4 — CID 177216079

IUPAC5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3C)c2Cl)cnc1CN[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C32H32ClN7O4/c1-18-20(6-5-9-23(18)38-30-28-19(10-12-34-30)14-37-40(2)32(28)42)21-7-4-8-22(29(21)33)25-15-36-26(31(39-25)43-3)16-35-24-11-13-44-17-27(24)41/h4-10,12,14-15,24,27,35,41H,11,13,16-17H2,1-3H3,(H,34,38)/t24-,27-/m1/s1
InChIKeySZZYCAXAHPGWHZ-SHQCIBLASA-N
MW614.11 g/mol
LogP4.41
Rot. Bonds8

About 5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one

5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177216079) has the molecular formula C32H32ClN7O4 and a molecular weight of 614.11 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
PubChem CID177216079
Molecular FormulaC32H32ClN7O4
Molecular Weight614.11 g/mol
Exact Mass613.22
IUPAC Name5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3C)c2Cl)cnc1CN[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C32H32ClN7O4/c1-18-20(6-5-9-23(18)38-30-28-19(10-12-34-30)14-37-40(2)32(28)42)21-7-4-8-22(29(21)33)25-15-36-26(31(39-25)43-3)16-35-24-11-13-44-17-27(24)41/h4-10,12,14-15,24,27,35,41H,11,13,16-17H2,1-3H3,(H,34,38)/t24-,27-/m1/s1
InChIKeySZZYCAXAHPGWHZ-SHQCIBLASA-N
XLogP4.41
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.11
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one with MolForge

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Related Compounds

5-[3-[2-chloro-3-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177215021
5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177216498
5-[3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216259
(3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol
CID 177216591
5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 177214979
5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215213
(1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 177214423
ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214302
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177216106
4-aminooxan-3-ol;5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
CID 177215333
1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid
CID 177214518
5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216177

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one (CID 177216079) is 5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3C)c2Cl)cnc1CN[C@@H]1CCOC[C@H]1O.
What is the InChIKey of 5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one?
The InChIKey is SZZYCAXAHPGWHZ-SHQCIBLASA-N. The full InChI is InChI=1S/C32H32ClN7O4/c1-18-20(6-5-9-23(18)38-30-28-19(10-12-34-30)14-37-40(2)32(28)42)21-7-4-8-22(29(21)33)25-15-36-26(31(39-25)43-3)16-35-24-11-13-44-17-27(24)41/h4-10,12,14-15,24,27,35,41H,11,13,16-17H2,1-3H3,(H,34,38)/t24-,27-/m1/s1.
What are the key properties of 5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one?
5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 614.11 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177216079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).