2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

C24H26N8O — CID 166459038

IUPAC2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESC[C@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(N2CCNCC2)cn1
InChIInChI=1S/C24H26N8O/c1-15-22-18-12-20(17-4-2-3-5-21(17)33)29-30-23(18)28-19(22)6-9-32(15)24-26-13-16(14-27-24)31-10-7-25-8-11-31/h2-5,12-15,25,33H,6-11H2,1H3,(H,28,30)/t15-/m0/s1
InChIKeyGVMGYUXWBRBAAR-HNNXBMFYSA-N
MW442.53 g/mol
LogP2.65
Rot. Bonds3

About 2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (PubChem CID 166459038) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.

Molecular Properties

Compound Name2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
PubChem CID166459038
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESC[C@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(N2CCNCC2)cn1
InChIInChI=1S/C24H26N8O/c1-15-22-18-12-20(17-4-2-3-5-21(17)33)29-30-23(18)28-19(22)6-9-32(15)24-26-13-16(14-27-24)31-10-7-25-8-11-31/h2-5,12-15,25,33H,6-11H2,1H3,(H,28,30)/t15-/m0/s1
InChIKeyGVMGYUXWBRBAAR-HNNXBMFYSA-N
XLogP2.65
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol 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

2-[4-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 166459336
2-[(3R)-4-[5-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]pyrimidin-2-yl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 166459362
2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid
CID 156539047
2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 163374232
methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate
CID 156557984
2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
CID 166458307
tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 175842654
2-[(3R)-4-[5-[1-(2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]pyrazin-2-yl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 166459539
tert-butyl 6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]-4-methoxypiperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170438710
2-[(3S)-4-[5-[1-(2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]pyrimidin-2-yl]-3-ethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 168785812
N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[[1-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxamide
CID 166458279
tert-butyl 6-[2-[4-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170612963

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The IUPAC name of 2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (CID 166459038) is 2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.
What is the SMILES notation for 2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The canonical SMILES for 2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is C[C@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(N2CCNCC2)cn1.
What is the InChIKey of 2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The InChIKey is GVMGYUXWBRBAAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26N8O/c1-15-22-18-12-20(17-4-2-3-5-21(17)33)29-30-23(18)28-19(22)6-9-32(15)24-26-13-16(14-27-24)31-10-7-25-8-11-31/h2-5,12-15,25,33H,6-11H2,1H3,(H,28,30)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol has a molecular weight of 442.53 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is sourced from PubChem (CID 166459038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).