2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one

C22H29N7O — CID 123736751

IUPAC2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one
SMILESCN(c1nnc(-c2ccnn2C)c2cnccc12)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H29N7O/c1-22(2,3)21(30)29-12-8-15(9-13-29)27(4)20-16-6-10-23-14-17(16)19(25-26-20)18-7-11-24-28(18)5/h6-7,10-11,14-15H,8-9,12-13H2,1-5H3
InChIKeyBCMHUGLGYPJRLW-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.90
Rot. Bonds3

About 2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 123736751) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID123736751
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one
SMILESCN(c1nnc(-c2ccnn2C)c2cnccc12)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H29N7O/c1-22(2,3)21(30)29-12-8-15(9-13-29)27(4)20-16-6-10-23-14-17(16)19(25-26-20)18-7-11-24-28(18)5/h6-7,10-11,14-15H,8-9,12-13H2,1-5H3
InChIKeyBCMHUGLGYPJRLW-UHFFFAOYSA-N
XLogP2.90
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[methyl-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]amino]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
CID 87057409
2,2-dimethyl-1-[4-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 110102094
2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124995802
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-amine
CID 86344829
2,2-dimethyl-1-[(3R)-3-[[5-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124969820
2,2-dimethyl-1-[(3S)-3-[[6-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
CID 125016939
3,5-dichloro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
CID 59627390
4-(difluoromethoxy)-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]benzamide
CID 59627413
2-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 68780122
2,2-dimethyl-1-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]propan-1-one
CID 110460739
4-(2-methylpyrazol-3-yl)pyrimidine-5-carboxylic acid
CID 84672117
2,2-dimethyl-1-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]propan-1-one
CID 124568628

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one (CID 123736751) is 2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one is CN(c1nnc(-c2ccnn2C)c2cnccc12)C1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is BCMHUGLGYPJRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-22(2,3)21(30)29-12-8-15(9-13-29)27(4)20-16-6-10-23-14-17(16)19(25-26-20)18-7-11-24-28(18)5/h6-7,10-11,14-15H,8-9,12-13H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 407.52 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[methyl-[4-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 123736751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).