tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid

C81H106Cl4N12O10 — CID 11982256

IUPACtetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid
SMILESCC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.CC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.CC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.CC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.O=CO.O=CO.O=CO.O=CO.O=CO
InChIInChI=1S/4C19H24ClN3.5CH2O2/c4*1-13(2)18-9-19(23-17-5-3-4-16(20)8-17)22-12-15(18)11-21-10-14-6-7-14;5*2-1-3/h4*3-5,8-9,12-14,21H,6-7,10-11H2,1-2H3,(H,22,23);5*1H,(H,2,3)
InChIKeyUOVHRBLSGQYOGE-UHFFFAOYSA-N
MW1549.62 g/mol
LogP18.91
Rot. Bonds28

About tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid

tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid (PubChem CID 11982256) has the molecular formula C81H106Cl4N12O10 and a molecular weight of 1549.62 g/mol. Its IUPAC name is tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid.

Molecular Properties

Compound Nametetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid
PubChem CID11982256
Molecular FormulaC81H106Cl4N12O10
Molecular Weight1549.62 g/mol
Exact Mass1546.69
IUPAC Nametetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid
SMILESCC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.CC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.CC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.CC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.O=CO.O=CO.O=CO.O=CO.O=CO
InChIInChI=1S/4C19H24ClN3.5CH2O2/c4*1-13(2)18-9-19(23-17-5-3-4-16(20)8-17)22-12-15(18)11-21-10-14-6-7-14;5*2-1-3/h4*3-5,8-9,12-14,21H,6-7,10-11H2,1-2H3,(H,22,23);5*1H,(H,2,3)
InChIKeyUOVHRBLSGQYOGE-UHFFFAOYSA-N
XLogP18.91
TPSA334.30 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001549.62
LogP ≤ 518.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

5-[(cyclopropylmethylamino)methyl]-4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 11304398
5-[(tert-butylamino)methyl]-N-(3-chlorophenyl)-4-propan-2-ylpyridin-2-amine
CID 11361729
N-(4-chloro-2-fluorophenyl)-5-[(cyclobutylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine
CID 11355359
N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride
CID 11639816
5-[(cyclobutylmethylamino)methyl]-N-(3,5-difluorophenyl)-4-propan-2-ylpyridin-2-amine
CID 11240305
5-[(cyclobutylmethylamino)methyl]-N-[3-(difluoromethyl)-2-fluorophenyl]-4-propan-2-ylpyridin-2-amine
CID 71063416
6-(3-chloroanilino)-N-(2-methylpropyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44570165
N-(3,4-dichlorophenyl)-5-[(2-methylpropylamino)methyl]-4-propan-2-ylpyridin-2-amine
CID 11418482
6-(3-chloroanilino)-N-(2,2-dimethylpropyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44570166
6-(3-chloroanilino)-N-[(4-methoxyphenyl)methyl]-4-propan-2-ylpyridine-3-carboxamide
CID 10047143
6-(3-chloroanilino)-N-(2-ethylbutyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44570167
6-(3-chloroanilino)-N-hexan-3-yl-4-propan-2-ylpyridine-3-carboxamide
CID 142877822

Frequently Asked Questions

What is the IUPAC name of tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid?
The IUPAC name of tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid (CID 11982256) is tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid.
What is the SMILES notation for tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid?
The canonical SMILES for tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid is CC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.CC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.CC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.CC(C)c1cc(Nc2cccc(Cl)c2)ncc1CNCC1CC1.O=CO.O=CO.O=CO.O=CO.O=CO.
What is the InChIKey of tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid?
The InChIKey is UOVHRBLSGQYOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H24ClN3.5CH2O2/c4*1-13(2)18-9-19(23-17-5-3-4-16(20)8-17)22-12-15(18)11-21-10-14-6-7-14;5*2-1-3/h4*3-5,8-9,12-14,21H,6-7,10-11H2,1-2H3,(H,22,23);5*1H,(H,2,3).
What are the key properties of tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid?
tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid has a molecular weight of 1549.62 g/mol, XLogP of 18.91, 28 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid is sourced from PubChem (CID 11982256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).