[(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone

C27H27N7O — CID 124985124

IUPAC[(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone
SMILESCN(c1ccccc1)c1ccc(C[C@@H]2CCCN(C(=O)c3cncc(-c4cncnc4)c3)C2)nn1
InChIInChI=1S/C27H27N7O/c1-33(25-7-3-2-4-8-25)26-10-9-24(31-32-26)12-20-6-5-11-34(18-20)27(35)22-13-21(14-28-15-22)23-16-29-19-30-17-23/h2-4,7-10,13-17,19-20H,5-6,11-12,18H2,1H3/t20-/m0/s1
InChIKeyNPQSPIHGPZRYIX-FQEVSTJZSA-N
MW465.56 g/mol
LogP4.19
Rot. Bonds6

About [(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone

[(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone (PubChem CID 124985124) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is [(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone
PubChem CID124985124
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name[(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone
SMILESCN(c1ccccc1)c1ccc(C[C@@H]2CCCN(C(=O)c3cncc(-c4cncnc4)c3)C2)nn1
InChIInChI=1S/C27H27N7O/c1-33(25-7-3-2-4-8-25)26-10-9-24(31-32-26)12-20-6-5-11-34(18-20)27(35)22-13-21(14-28-15-22)23-16-29-19-30-17-23/h2-4,7-10,13-17,19-20H,5-6,11-12,18H2,1H3/t20-/m0/s1
InChIKeyNPQSPIHGPZRYIX-FQEVSTJZSA-N
XLogP4.19
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone
CID 110150821
(3-aminopiperidin-1-yl)-[6-(N-methylanilino)-3-pyridinyl]methanone;dihydrochloride
CID 119381632
N,N,2-trimethyl-6-[[1-(pyrimidine-5-carbonyl)piperidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 110100816
3-[1-[5-(3-methylphenyl)pyridine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 120536454
1-[(3S)-3-[(5-phenyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 95825281
N-methyl-N-phenyl-6-(piperidin-3-ylmethyl)pyridazin-3-amine
CID 110270453
[(3R)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone
CID 124992005
6-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N,N,2-trimethylpyrimidine-4-carboxamide
CID 124986814
[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 45233859
1-[(3S)-3-[[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 95846939
1-[3-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110255816
[3-[(6-aminopyridazin-3-yl)methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110271658

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone?
The IUPAC name of [(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone (CID 124985124) is [(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone is CN(c1ccccc1)c1ccc(C[C@@H]2CCCN(C(=O)c3cncc(-c4cncnc4)c3)C2)nn1.
What is the InChIKey of [(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone?
The InChIKey is NPQSPIHGPZRYIX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27N7O/c1-33(25-7-3-2-4-8-25)26-10-9-24(31-32-26)12-20-6-5-11-34(18-20)27(35)22-13-21(14-28-15-22)23-16-29-19-30-17-23/h2-4,7-10,13-17,19-20H,5-6,11-12,18H2,1H3/t20-/m0/s1.
What are the key properties of [(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone?
[(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone has a molecular weight of 465.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-(N-methylanilino)pyridazin-3-yl]methyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone is sourced from PubChem (CID 124985124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).