8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one

C49H47BrCl2N12O2 — CID 166160123

IUPAC8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cccc(CCC(C)c2cn(-c3c(Cl)cccc3Cl)c(=O)c3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc23)c1-n1cc(Br)c2nc(Nc3ccc4c(c3)CNCC4)ncc2c1=O
InChIInChI=1S/C49H47BrCl2N12O2/c1-28(10-11-31-7-4-6-29(2)44(31)63-27-39(50)43-37(47(63)66)24-55-48(60-43)57-33-13-12-30-14-17-53-21-32(30)20-33)38-26-62(45-40(51)8-5-9-41(45)52)46(65)36-23-54-49(59-42(36)38)58-34-22-56-64(25-34)35-15-18-61(3)19-16-35/h4-9,12-13,20,22-28,35,53H,10-11,14-19,21H2,1-3H3,(H,54,58,59)(H,55,57,60)
InChIKeyRPLOGBWKYRZBCH-UHFFFAOYSA-N
MW986.81 g/mol
LogP9.58
Rot. Bonds11

About 8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one

8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 166160123) has the molecular formula C49H47BrCl2N12O2 and a molecular weight of 986.81 g/mol. Its IUPAC name is 8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one
PubChem CID166160123
Molecular FormulaC49H47BrCl2N12O2
Molecular Weight986.81 g/mol
Exact Mass984.25
IUPAC Name8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cccc(CCC(C)c2cn(-c3c(Cl)cccc3Cl)c(=O)c3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc23)c1-n1cc(Br)c2nc(Nc3ccc4c(c3)CNCC4)ncc2c1=O
InChIInChI=1S/C49H47BrCl2N12O2/c1-28(10-11-31-7-4-6-29(2)44(31)63-27-39(50)43-37(47(63)66)24-55-48(60-43)57-33-13-12-30-14-17-53-21-32(30)20-33)38-26-62(45-40(51)8-5-9-41(45)52)46(65)36-23-54-49(59-42(36)38)58-34-22-56-64(25-34)35-15-18-61(3)19-16-35/h4-9,12-13,20,22-28,35,53H,10-11,14-19,21H2,1-3H3,(H,54,58,59)(H,55,57,60)
InChIKeyRPLOGBWKYRZBCH-UHFFFAOYSA-N
XLogP9.58
TPSA152.71 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.81
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

6-(2,6-dichlorophenyl)-8-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[4,5-d]pyridazin-5-one
CID 71224163
8-bromo-6-(2,6-dichlorophenyl)-2-[[3-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 166160089
6-(2,6-dichlorophenyl)-8-(difluoromethyl)-2-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 71724719
2-cyclopropyl-1-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536155
1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536062
3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 151585883
1-(1-cyclopropylpyrazol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523043
6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile
CID 134183553
1-(3-tert-butylphenyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523100
6-(2,6-dichlorophenyl)-8-methyl-2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyridazin-5-one
CID 71223923
8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one
CID 71224046
2-cyclopropyl-1-(1-cyclopropylpyrazol-3-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537801

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one (CID 166160123) is 8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one is Cc1cccc(CCC(C)c2cn(-c3c(Cl)cccc3Cl)c(=O)c3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc23)c1-n1cc(Br)c2nc(Nc3ccc4c(c3)CNCC4)ncc2c1=O.
What is the InChIKey of 8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is RPLOGBWKYRZBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47BrCl2N12O2/c1-28(10-11-31-7-4-6-29(2)44(31)63-27-39(50)43-37(47(63)66)24-55-48(60-43)57-33-13-12-30-14-17-53-21-32(30)20-33)38-26-62(45-40(51)8-5-9-41(45)52)46(65)36-23-54-49(59-42(36)38)58-34-22-56-64(25-34)35-15-18-61(3)19-16-35/h4-9,12-13,20,22-28,35,53H,10-11,14-19,21H2,1-3H3,(H,54,58,59)(H,55,57,60).
What are the key properties of 8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one?
8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 986.81 g/mol, XLogP of 9.58, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-[2-[3-[6-(2,6-dichlorophenyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-8-yl]butyl]-6-methylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166160123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).