3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one

C25H25Cl2N7O2 — CID 58289905

IUPAC3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one
SMILES[H]/N=c1\c2cnc(Nc3ccc4c(c3)CCN(C[C@H](C)O)C4)nc2n(C)c(=O)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H25Cl2N7O2/c1-14(35)12-33-9-8-15-10-17(7-6-16(15)13-33)30-24-29-11-18-22(28)34(25(36)32(2)23(18)31-24)21-19(26)4-3-5-20(21)27/h3-7,10-11,14,28,35H,8-9,12-13H2,1-2H3,(H,29,30,31)/b28-22+/t14-/m0/s1
InChIKeyOWGAFUBGHIHDNS-MOUZGGBRSA-N
MW526.43 g/mol
LogP3.39
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one (PubChem CID 58289905) has the molecular formula C25H25Cl2N7O2 and a molecular weight of 526.43 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one
PubChem CID58289905
Molecular FormulaC25H25Cl2N7O2
Molecular Weight526.43 g/mol
Exact Mass525.14
IUPAC Name3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one
SMILES[H]/N=c1\c2cnc(Nc3ccc4c(c3)CCN(C[C@H](C)O)C4)nc2n(C)c(=O)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H25Cl2N7O2/c1-14(35)12-33-9-8-15-10-17(7-6-16(15)13-33)30-24-29-11-18-22(28)34(25(36)32(2)23(18)31-24)21-19(26)4-3-5-20(21)27/h3-7,10-11,14,28,35H,8-9,12-13H2,1-2H3,(H,29,30,31)/b28-22+/t14-/m0/s1
InChIKeyOWGAFUBGHIHDNS-MOUZGGBRSA-N
XLogP3.39
TPSA112.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,6-dichlorophenyl)-1-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58289952
3-(2,6-dichlorophenyl)-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205488
3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531236
7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 88868120
N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide
CID 138530864
3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 155201665
N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide
CID 138531034
4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate
CID 44595896
5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
CID 66830322
bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride
CID 44595897
hydron;6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;chloride
CID 146566008
7-(2-chloro-6-fluorophenyl)-12-[[2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 88868154

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one (CID 58289905) is 3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one is [H]/N=c1\c2cnc(Nc3ccc4c(c3)CCN(C[C@H](C)O)C4)nc2n(C)c(=O)n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is OWGAFUBGHIHDNS-MOUZGGBRSA-N. The full InChI is InChI=1S/C25H25Cl2N7O2/c1-14(35)12-33-9-8-15-10-17(7-6-16(15)13-33)30-24-29-11-18-22(28)34(25(36)32(2)23(18)31-24)21-19(26)4-3-5-20(21)27/h3-7,10-11,14,28,35H,8-9,12-13H2,1-2H3,(H,29,30,31)/b28-22+/t14-/m0/s1.
What are the key properties of 3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 526.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-[[2-[(2S)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-4-imino-1-methylpyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58289905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).