N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide

C23H27N7O — CID 145228633

IUPACN-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide
SMILES[H]/N=C/c1cc(-c2nn(-c3ccccc3)c(NC=O)c2C)cnc1NC1CCN(C)CC1
InChIInChI=1S/C23H27N7O/c1-16-21(28-30(23(16)26-15-31)20-6-4-3-5-7-20)18-12-17(13-24)22(25-14-18)27-19-8-10-29(2)11-9-19/h3-7,12-15,19,24H,8-11H2,1-2H3,(H,25,27)(H,26,31)/b24-13+
InChIKeyJTRQLODNKDQGJJ-ZMOGYAJESA-N
MW417.52 g/mol
LogP3.31
Rot. Bonds7

About N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide

N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide (PubChem CID 145228633) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide.

Molecular Properties

Compound NameN-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide
PubChem CID145228633
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC NameN-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide
SMILES[H]/N=C/c1cc(-c2nn(-c3ccccc3)c(NC=O)c2C)cnc1NC1CCN(C)CC1
InChIInChI=1S/C23H27N7O/c1-16-21(28-30(23(16)26-15-31)20-6-4-3-5-7-20)18-12-17(13-24)22(25-14-18)27-19-8-10-29(2)11-9-19/h3-7,12-15,19,24H,8-11H2,1-2H3,(H,25,27)(H,26,31)/b24-13+
InChIKeyJTRQLODNKDQGJJ-ZMOGYAJESA-N
XLogP3.31
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-methanimidoyl-N-methyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridin-2-amine
CID 145228930
(4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 145228870
N,4-dimethyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-amine;formaldehyde
CID 145228684
3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine
CID 145228401
[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 139318982
cyclopropane;N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]formamide;hydrochloride
CID 87211381
N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide
CID 126735923
acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide
CID 142337312
3-(2-ethylpyrimidin-5-yl)-N,4-dimethyl-1-phenylpyrazol-5-amine
CID 142337220
1-[4-[(1,4-dimethyl-3-phenylpyrazol-5-yl)amino]piperidin-1-yl]ethanone
CID 29124132
5-bromo-3-methyl-N-(1-phenylpiperidin-4-yl)pyridin-2-amine
CID 133360054
3-methyl-N-(1-methylpiperidin-4-yl)pyridin-2-amine;3-phenylprop-2-ynal
CID 142989606

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide?
The IUPAC name of N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide (CID 145228633) is N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide.
What is the SMILES notation for N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide?
The canonical SMILES for N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide is [H]/N=C/c1cc(-c2nn(-c3ccccc3)c(NC=O)c2C)cnc1NC1CCN(C)CC1.
What is the InChIKey of N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide?
The InChIKey is JTRQLODNKDQGJJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H27N7O/c1-16-21(28-30(23(16)26-15-31)20-6-4-3-5-7-20)18-12-17(13-24)22(25-14-18)27-19-8-10-29(2)11-9-19/h3-7,12-15,19,24H,8-11H2,1-2H3,(H,25,27)(H,26,31)/b24-13+.
What are the key properties of N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide?
N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide has a molecular weight of 417.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide is sourced from PubChem (CID 145228633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).