1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C21H22Cl2N6O — CID 71680077

IUPAC1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIInChI=1S/C21H22Cl2N6O/c1-2-18(30)28-8-10-29(11-9-28)21-26-19-16(4-3-7-24-19)20(27-21)25-13-14-5-6-15(22)12-17(14)23/h3-7,12H,2,8-11,13H2,1H3,(H,24,25,26,27)
InChIKeyBMCRMEVTWWZZSL-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.00
Rot. Bonds5

About 1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one

1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 71680077) has the molecular formula C21H22Cl2N6O and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID71680077
Molecular FormulaC21H22Cl2N6O
Molecular Weight445.35 g/mol
Exact Mass444.12
IUPAC Name1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIInChI=1S/C21H22Cl2N6O/c1-2-18(30)28-8-10-29(11-9-28)21-26-19-16(4-3-7-24-19)20(27-21)25-13-14-5-6-15(22)12-17(14)23/h3-7,12H,2,8-11,13H2,1H3,(H,24,25,26,27)
InChIKeyBMCRMEVTWWZZSL-UHFFFAOYSA-N
XLogP4.00
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-thiomorpholin-3-ylmethanone
CID 78147836
tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate
CID 123169605
4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 143477313
5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid
CID 69264319
1-[4-(4-chloro-1,8-naphthyridin-2-yl)piperazin-1-yl]-2-hydroxyethanone
CID 167914587
2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963312
tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 69002539
1-[4-[(2-ethylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]azetidine-3-carbonitrile
CID 170371839
N-[(2,4-dichlorophenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865535
N-[(2-ethyl-3-pyridinyl)methyl]-2-(2-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 170371810
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 55752716
1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 18566443

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 71680077) is 1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1.
What is the InChIKey of 1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is BMCRMEVTWWZZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O/c1-2-18(30)28-8-10-29(11-9-28)21-26-19-16(4-3-7-24-19)20(27-21)25-13-14-5-6-15(22)12-17(14)23/h3-7,12H,2,8-11,13H2,1H3,(H,24,25,26,27).
What are the key properties of 1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 445.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 71680077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).