6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one

C26H27N7OS — CID 86675644

IUPAC6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
SMILESCc1ccc(N=C=S)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C26H27N7OS/c1-18-3-4-20(28-17-35)15-24(18)33-10-9-23-22(25(33)34)16-27-26(30-23)29-19-5-7-21(8-6-19)32-13-11-31(2)12-14-32/h3-8,15-16H,9-14H2,1-2H3,(H,27,29,30)
InChIKeyFLTRZVLINCHYOT-UHFFFAOYSA-N
MW485.62 g/mol
LogP4.22
Rot. Bonds5

About 6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one

6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one (PubChem CID 86675644) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is 6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
PubChem CID86675644
Molecular FormulaC26H27N7OS
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC Name6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
SMILESCc1ccc(N=C=S)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C26H27N7OS/c1-18-3-4-20(28-17-35)15-24(18)33-10-9-23-22(25(33)34)16-27-26(30-23)29-19-5-7-21(8-6-19)32-13-11-31(2)12-14-32/h3-8,15-16H,9-14H2,1-2H3,(H,27,29,30)
InChIKeyFLTRZVLINCHYOT-UHFFFAOYSA-N
XLogP4.22
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[5-(1,3-benzoxazol-2-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
CID 67330106
N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 71203276
6-(5-amino-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one;1-bromoisoquinoline;6-[5-(isoquinolin-1-ylamino)-2-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
CID 157130448
N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324513
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494
5-(7-methyl-1H-indol-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637307
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine
CID 90146060
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
3-(2-chloro-6-fluorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521456
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954

Frequently Asked Questions

What is the IUPAC name of 6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one (CID 86675644) is 6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one is Cc1ccc(N=C=S)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.
What is the InChIKey of 6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
The InChIKey is FLTRZVLINCHYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7OS/c1-18-3-4-20(28-17-35)15-24(18)33-10-9-23-22(25(33)34)16-27-26(30-23)29-19-5-7-21(8-6-19)32-13-11-31(2)12-14-32/h3-8,15-16H,9-14H2,1-2H3,(H,27,29,30).
What are the key properties of 6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one has a molecular weight of 485.62 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 86675644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).