2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol

C25H29N7O — CID 167284743

IUPAC2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol
SMILESC[C@@H]1c2c([nH]c3c2C=C(c2ccccc2O)NN3)CCN1c1ncc(C2CCNCC2)cn1
InChIInChI=1S/C25H29N7O/c1-15-23-19-12-21(18-4-2-3-5-22(18)33)30-31-24(19)29-20(23)8-11-32(15)25-27-13-17(14-28-25)16-6-9-26-10-7-16/h2-5,12-16,26,29-31,33H,6-11H2,1H3/t15-/m1/s1
InChIKeyILPJONNKBNVSSL-OAHLLOKOSA-N
MW443.56 g/mol
LogP3.53
Rot. Bonds3

About 2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol

2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol (PubChem CID 167284743) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol.

Molecular Properties

Compound Name2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol
PubChem CID167284743
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol
SMILESC[C@@H]1c2c([nH]c3c2C=C(c2ccccc2O)NN3)CCN1c1ncc(C2CCNCC2)cn1
InChIInChI=1S/C25H29N7O/c1-15-23-19-12-21(18-4-2-3-5-22(18)33)30-31-24(19)29-20(23)8-11-32(15)25-27-13-17(14-28-25)16-6-9-26-10-7-16/h2-5,12-16,26,29-31,33H,6-11H2,1H3/t15-/m1/s1
InChIKeyILPJONNKBNVSSL-OAHLLOKOSA-N
XLogP3.53
TPSA101.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol with MolForge

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Related Compounds

2-[(Z)-1-amino-2-[(4R)-2-amino-4-methyl-5-(5-piperidin-4-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol;ethane
CID 170613684
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-[(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
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-[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-[(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
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
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-[12-(5-piperidin-4-ylpyrimidin-2-yl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 170613706
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
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
ethyl 2-[3-[4-[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]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 167284749

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol?
The IUPAC name of 2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol (CID 167284743) is 2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol.
What is the SMILES notation for 2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol?
The canonical SMILES for 2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol is C[C@@H]1c2c([nH]c3c2C=C(c2ccccc2O)NN3)CCN1c1ncc(C2CCNCC2)cn1.
What is the InChIKey of 2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol?
The InChIKey is ILPJONNKBNVSSL-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H29N7O/c1-15-23-19-12-21(18-4-2-3-5-22(18)33)30-31-24(19)29-20(23)8-11-32(15)25-27-13-17(14-28-25)16-6-9-26-10-7-16/h2-5,12-16,26,29-31,33H,6-11H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol?
2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol has a molecular weight of 443.56 g/mol, XLogP of 3.53, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methyl-4-(5-piperidin-4-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),12-trien-12-yl]phenol is sourced from PubChem (CID 167284743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).