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

C68H69BrN16O2 — CID 157130448

IUPAC6-(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
SMILESBrc1nccc2ccccc12.Cc1ccc(N)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.Cc1ccc(Nc2nccc3ccccc23)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C34H34N8O.C25H29N7O.C9H6BrN/c1-23-7-8-26(37-32-28-6-4-3-5-24(28)13-15-35-32)21-31(23)42-16-14-30-29(33(42)43)22-36-34(39-30)38-25-9-11-27(12-10-25)41-19-17-40(2)18-20-41;1-17-3-4-18(26)15-23(17)32-10-9-22-21(24(32)33)16-27-25(29-22)28-19-5-7-20(8-6-19)31-13-11-30(2)12-14-31;10-9-8-4-2-1-3-7(8)5-6-11-9/h3-13,15,21-22H,14,16-20H2,1-2H3,(H,35,37)(H,36,38,39);3-8,15-16H,9-14,26H2,1-2H3,(H,27,28,29);1-6H
InChIKeyAIZUXXVPIIPALM-UHFFFAOYSA-N
MW1222.31 g/mol
LogP11.84
Rot. Bonds10

About 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

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 (PubChem CID 157130448) has the molecular formula C68H69BrN16O2 and a molecular weight of 1222.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID157130448
Molecular FormulaC68H69BrN16O2
Molecular Weight1222.31 g/mol
Exact Mass1220.50
IUPAC Name6-(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
SMILESBrc1nccc2ccccc12.Cc1ccc(N)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.Cc1ccc(Nc2nccc3ccccc23)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIInChI=1S/C34H34N8O.C25H29N7O.C9H6BrN/c1-23-7-8-26(37-32-28-6-4-3-5-24(28)13-15-35-32)21-31(23)42-16-14-30-29(33(42)43)22-36-34(39-30)38-25-9-11-27(12-10-25)41-19-17-40(2)18-20-41;1-17-3-4-18(26)15-23(17)32-10-9-22-21(24(32)33)16-27-25(29-22)28-19-5-7-20(8-6-19)31-13-11-30(2)12-14-31;10-9-8-4-2-1-3-7(8)5-6-11-9/h3-13,15,21-22H,14,16-20H2,1-2H3,(H,35,37)(H,36,38,39);3-8,15-16H,9-14,26H2,1-2H3,(H,27,28,29);1-6H
InChIKeyAIZUXXVPIIPALM-UHFFFAOYSA-N
XLogP11.84
TPSA193.03 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.31
LogP ≤ 511.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
6-(5-isothiocyanato-2-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
CID 86675644
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
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494
6-(5-amino-2-methylphenyl)-N-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 89350073
5-(7-methyl-1H-indol-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637307
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889444
N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109296654
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
4-N-[3-(2,3-dihydropyrrol-1-yl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 71196180

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1nccc2ccccc12.Cc1ccc(N)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.Cc1ccc(Nc2nccc3ccccc23)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.
What is the InChIKey of 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?
The InChIKey is AIZUXXVPIIPALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O.C25H29N7O.C9H6BrN/c1-23-7-8-26(37-32-28-6-4-3-5-24(28)13-15-35-32)21-31(23)42-16-14-30-29(33(42)43)22-36-34(39-30)38-25-9-11-27(12-10-25)41-19-17-40(2)18-20-41;1-17-3-4-18(26)15-23(17)32-10-9-22-21(24(32)33)16-27-25(29-22)28-19-5-7-20(8-6-19)31-13-11-30(2)12-14-31;10-9-8-4-2-1-3-7(8)5-6-11-9/h3-13,15,21-22H,14,16-20H2,1-2H3,(H,35,37)(H,36,38,39);3-8,15-16H,9-14,26H2,1-2H3,(H,27,28,29);1-6H.
What are the key properties of 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?
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 has a molecular weight of 1222.31 g/mol, XLogP of 11.84, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157130448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).