cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide

C27H37N7O2 — CID 168928946

IUPACcyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide
SMILESCNc1cc(-c2cnnc(-c3cc(NCCC(C)(C)C)cnc3C)c2)ccn1.NC=O.O=CC1CC1
InChIInChI=1S/C22H28N6.C4H6O.CH3NO/c1-15-19(12-18(14-26-15)24-9-7-22(2,3)4)20-10-17(13-27-28-20)16-6-8-25-21(11-16)23-5;5-3-4-1-2-4;2-1-3/h6,8,10-14,24H,7,9H2,1-5H3,(H,23,25);3-4H,1-2H2;1H,(H2,2,3)
InChIKeyOCHBYXJPFWBWIX-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.50
Rot. Bonds7

About cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide

cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide (PubChem CID 168928946) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide.

Molecular Properties

Compound Namecyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide
PubChem CID168928946
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Namecyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide
SMILESCNc1cc(-c2cnnc(-c3cc(NCCC(C)(C)C)cnc3C)c2)ccn1.NC=O.O=CC1CC1
InChIInChI=1S/C22H28N6.C4H6O.CH3NO/c1-15-19(12-18(14-26-15)24-9-7-22(2,3)4)20-10-17(13-27-28-20)16-6-8-25-21(11-16)23-5;5-3-4-1-2-4;2-1-3/h6,8,10-14,24H,7,9H2,1-5H3,(H,23,25);3-4H,1-2H2;1H,(H2,2,3)
InChIKeyOCHBYXJPFWBWIX-UHFFFAOYSA-N
XLogP4.50
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde
CID 176572504
methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate
CID 168929923
N-[5-[5-(2-acetamido-4-pyridinyl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-1-cyclopropylpyrazole-4-carboxamide
CID 169024571
6-methyl-5-[2-[2-(methylamino)-4-pyridinyl]pyrimidin-4-yl]-N-(2,2,2-trichloroethyl)pyridin-3-amine
CID 168928871
4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-N-methylpyridine-2-carboxamide
CID 170100895
4-[6-[5-[3-(1-fluorocyclopropyl)propanoylamino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-N-methylpyridine-2-carboxamide
CID 168930391
4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine
CID 168928432
methyl N-[4-[4-[5-(3,3-dimethylbutylcarbamoylamino)-2-methyl-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbamate
CID 168929128
2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate
CID 168928631
N-methyl-4-(2-methyl-4-pyridinyl)pyridin-2-amine
CID 130377079
N-[3-[5-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyridazin-3-yl]-4-methylphenyl]-5-cyclopropyl-1-methylpyrazole-3-carboxamide
CID 169024658
4-[6-(5-amino-4-fluoro-2-methylphenyl)pyridazin-4-yl]-N-methylpyridine-2-carboxamide
CID 168928827

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide?
The IUPAC name of cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide (CID 168928946) is cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide.
What is the SMILES notation for cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide?
The canonical SMILES for cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide is CNc1cc(-c2cnnc(-c3cc(NCCC(C)(C)C)cnc3C)c2)ccn1.NC=O.O=CC1CC1.
What is the InChIKey of cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide?
The InChIKey is OCHBYXJPFWBWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6.C4H6O.CH3NO/c1-15-19(12-18(14-26-15)24-9-7-22(2,3)4)20-10-17(13-27-28-20)16-6-8-25-21(11-16)23-5;5-3-4-1-2-4;2-1-3/h6,8,10-14,24H,7,9H2,1-5H3,(H,23,25);3-4H,1-2H2;1H,(H2,2,3).
What are the key properties of cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide?
cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide has a molecular weight of 491.64 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide is sourced from PubChem (CID 168928946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).