5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine

C21H27N7 — CID 145120238

IUPAC5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\C#Cc1cc(NC)ccc1C)c1c(N)ncnc1NC1CCN(C)CC1
InChIInChI=1S/C21H27N7/c1-14-4-6-17(24-2)12-15(14)5-7-18(22)19-20(23)25-13-26-21(19)27-16-8-10-28(3)11-9-16/h4,6,12-13,16,22,24H,8-11H2,1-3H3,(H3,23,25,26,27)/b22-18+
InChIKeyNKBIXLSLKHDNQF-RELWKKBWSA-N
MW377.50 g/mol
LogP2.33
Rot. Bonds4

About 5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine

5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 145120238) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is 5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine
PubChem CID145120238
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC Name5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\C#Cc1cc(NC)ccc1C)c1c(N)ncnc1NC1CCN(C)CC1
InChIInChI=1S/C21H27N7/c1-14-4-6-17(24-2)12-15(14)5-7-18(22)19-20(23)25-13-26-21(19)27-16-8-10-28(3)11-9-16/h4,6,12-13,16,22,24H,8-11H2,1-3H3,(H3,23,25,26,27)/b22-18+
InChIKeyNKBIXLSLKHDNQF-RELWKKBWSA-N
XLogP2.33
TPSA102.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine
CID 145120305
5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 145120421
5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
CID 145120285
N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 145120433
6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide
CID 145120569
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
4-N-cyclopentyl-5-ethanimidoylpyrimidine-4,6-diamine
CID 145120459
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
4-amino-6-[(1-methylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl bromide
CID 146520719
N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 145120432
4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal
CID 145120363
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine (CID 145120238) is 5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine is [H]/N=C(\C#Cc1cc(NC)ccc1C)c1c(N)ncnc1NC1CCN(C)CC1.
What is the InChIKey of 5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine?
The InChIKey is NKBIXLSLKHDNQF-RELWKKBWSA-N. The full InChI is InChI=1S/C21H27N7/c1-14-4-6-17(24-2)12-15(14)5-7-18(22)19-20(23)25-13-26-21(19)27-16-8-10-28(3)11-9-16/h4,6,12-13,16,22,24H,8-11H2,1-3H3,(H3,23,25,26,27)/b22-18+.
What are the key properties of 5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine?
5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 377.50 g/mol, XLogP of 2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 145120238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).