1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride

C29H32Cl2N6O — CID 173038104

IUPAC1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc3n2)CC1.Cl.Cl
InChIInChI=1S/C29H30N6O.2ClH/c1-20(36)34-14-16-35(17-15-34)28-31-19-23-18-25(21-6-3-2-4-7-21)26(32-27(23)33-28)22-8-10-24(11-9-22)29(30)12-5-13-29;;/h2-4,6-11,18-19H,5,12-17,30H2,1H3;2*1H
InChIKeyPMEQLTXRXSGXJU-UHFFFAOYSA-N
MW551.52 g/mol
LogP5.21
Rot. Bonds4

About 1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride

1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 173038104) has the molecular formula C29H32Cl2N6O and a molecular weight of 551.52 g/mol. Its IUPAC name is 1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride
PubChem CID173038104
Molecular FormulaC29H32Cl2N6O
Molecular Weight551.52 g/mol
Exact Mass550.20
IUPAC Name1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc3n2)CC1.Cl.Cl
InChIInChI=1S/C29H30N6O.2ClH/c1-20(36)34-14-16-35(17-15-34)28-31-19-23-18-25(21-6-3-2-4-7-21)26(32-27(23)33-28)22-8-10-24(11-9-22)29(30)12-5-13-29;;/h2-4,6-11,18-19H,5,12-17,30H2,1H3;2*1H
InChIKeyPMEQLTXRXSGXJU-UHFFFAOYSA-N
XLogP5.21
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone
CID 123732959
4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]-2,2-dimethylbutan-1-ol
CID 58524549
4-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]butan-1-ol
CID 67002267
1-[7-[4-[6-[[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]amino]-1-(cyclobutylamino)-1-hydroxyhexyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol
CID 90843866
6-[4-(1-aminocyclobutyl)phenyl]-1-(2-oxopropyl)-7-phenylpyrido[2,3-b][1,4]oxazin-2-one
CID 53261991
7-[4-(1-aminocyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridine-1-carboxamide
CID 44549015
2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8H-pyrano[3,4-b]pyridin-5-one
CID 53261732
[4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
CID 87232478
6-[4-(1-aminocyclobutyl)phenyl]-2-(aminomethyl)-5-phenylpyridin-3-amine
CID 174663749
2-(dimethylamino)-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 11636404
1-[4-(1-methyl-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl)phenyl]cyclobutan-1-amine
CID 44548388
2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol
CID 90858156

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride (CID 173038104) is 1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride is CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc3n2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is PMEQLTXRXSGXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O.2ClH/c1-20(36)34-14-16-35(17-15-34)28-31-19-23-18-25(21-6-3-2-4-7-21)26(32-27(23)33-28)22-8-10-24(11-9-22)29(30)12-5-13-29;;/h2-4,6-11,18-19H,5,12-17,30H2,1H3;2*1H.
What are the key properties of 1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride?
1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 551.52 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 173038104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).