[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone

C48H52F3N9O5 — CID 178030973

IUPAC[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(Cc5ccc(C(=O)N6CCc7c(nc(-c8cnc(N)cc8C(F)(F)F)nc7N7CCOCC7)C6)cc5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C48H52F3N9O5/c1-29(2)36-20-37(42(62)22-41(36)61)47(64)60-26-33-8-5-31(19-34(33)27-60)25-57-13-11-56(12-14-57)24-30-3-6-32(7-4-30)46(63)59-10-9-35-40(28-59)54-44(55-45(35)58-15-17-65-18-16-58)38-23-53-43(52)21-39(38)48(49,50)51/h3-8,19-23,29,61-62H,9-18,24-28H2,1-2H3,(H2,52,53)
InChIKeyMXNGRRQARPMNRL-UHFFFAOYSA-N
MW892.00 g/mol
LogP6.18
Rot. Bonds9

About [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone

[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone (PubChem CID 178030973) has the molecular formula C48H52F3N9O5 and a molecular weight of 892.00 g/mol. Its IUPAC name is [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Name[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone
PubChem CID178030973
Molecular FormulaC48H52F3N9O5
Molecular Weight892.00 g/mol
Exact Mass891.40
IUPAC Name[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(Cc5ccc(C(=O)N6CCc7c(nc(-c8cnc(N)cc8C(F)(F)F)nc7N7CCOCC7)C6)cc5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C48H52F3N9O5/c1-29(2)36-20-37(42(62)22-41(36)61)47(64)60-26-33-8-5-31(19-34(33)27-60)25-57-13-11-56(12-14-57)24-30-3-6-32(7-4-30)46(63)59-10-9-35-40(28-59)54-44(55-45(35)58-15-17-65-18-16-58)38-23-53-43(52)21-39(38)48(49,50)51/h3-8,19-23,29,61-62H,9-18,24-28H2,1-2H3,(H2,52,53)
InChIKeyMXNGRRQARPMNRL-UHFFFAOYSA-N
XLogP6.18
TPSA164.72 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.00
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone 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

[1-[4-[2-Amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl] 3-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 162740516
4-[4-[[4-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 162740580
1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one
CID 167010965
1-[4-[[2-(2,4-dihydroxy-5-methylbenzoyl)-4-fluoro-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-one
CID 167010969
[5-[[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 174195946
[1-[[1-[[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methanone
CID 174196013
[5-[[3-[[1-[[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552167
[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(2,3-dimethylphenyl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
CID 176552176
N-[2-[4-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperazin-1-yl]ethyl]-N-ethyl-2,4-dihydroxy-5-propan-2-ylbenzamide
CID 176552177
[5-[[4-[[4-[[1-[[4-(3,6-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552186
[5-[[4-[1-[[1-[[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552190
[4-[1-[[1-[[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
CID 176552193

Frequently Asked Questions

What is the IUPAC name of [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone?
The IUPAC name of [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone (CID 178030973) is [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone?
The canonical SMILES for [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(Cc5ccc(C(=O)N6CCc7c(nc(-c8cnc(N)cc8C(F)(F)F)nc7N7CCOCC7)C6)cc5)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone?
The InChIKey is MXNGRRQARPMNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52F3N9O5/c1-29(2)36-20-37(42(62)22-41(36)61)47(64)60-26-33-8-5-31(19-34(33)27-60)25-57-13-11-56(12-14-57)24-30-3-6-32(7-4-30)46(63)59-10-9-35-40(28-59)54-44(55-45(35)58-15-17-65-18-16-58)38-23-53-43(52)21-39(38)48(49,50)51/h3-8,19-23,29,61-62H,9-18,24-28H2,1-2H3,(H2,52,53).
What are the key properties of [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone?
[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone has a molecular weight of 892.00 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 178030973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).