4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C24H22N8O — CID 134426115

IUPAC4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1cccc(CC2COc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)c1
InChIInChI=1S/C24H22N8O/c1-15-4-3-5-16(10-15)11-18-14-33-22-13-17(12-21-29-30-23(18)32(21)22)19-6-8-25-24(27-19)28-20-7-9-26-31(20)2/h3-10,12-13,18H,11,14H2,1-2H3,(H,25,27,28)
InChIKeyQBRMPZDITCNUFM-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.69
Rot. Bonds5

About 4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 134426115) has the molecular formula C24H22N8O and a molecular weight of 438.50 g/mol. Its IUPAC name is 4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID134426115
Molecular FormulaC24H22N8O
Molecular Weight438.50 g/mol
Exact Mass438.19
IUPAC Name4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1cccc(CC2COc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)c1
InChIInChI=1S/C24H22N8O/c1-15-4-3-5-16(10-15)11-18-14-33-22-13-17(12-21-29-30-23(18)32(21)22)19-6-8-25-24(27-19)28-20-7-9-26-31(20)2/h3-10,12-13,18H,11,14H2,1-2H3,(H,25,27,28)
InChIKeyQBRMPZDITCNUFM-UHFFFAOYSA-N
XLogP3.69
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Related Compounds

N-(2-methylpyrazol-3-yl)-4-[12-[(2-methylpyrazol-3-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
CID 118143216
6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine
CID 134171716
4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 134167115
3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 158549613
2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile
CID 118146452
4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 134425857
4-[5-[(6-methoxy-2-pyridinyl)methyl]-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 136996838
4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 136996846
9,11-dimethyl-12-[(2S)-1-(4-methylphenyl)propan-2-yl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
CID 134425905
(12R)-11-methyl-12-(2-methylpropyl)-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
CID 136950342
4-[3-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209442
4-(12-methyl-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 134167114

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 134426115) is 4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cc1cccc(CC2COc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)c1.
What is the InChIKey of 4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is QBRMPZDITCNUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O/c1-15-4-3-5-16(10-15)11-18-14-33-22-13-17(12-21-29-30-23(18)32(21)22)19-6-8-25-24(27-19)28-20-7-9-26-31(20)2/h3-10,12-13,18H,11,14H2,1-2H3,(H,25,27,28).
What are the key properties of 4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 438.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 134426115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).