4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C26H26FN9O — CID 165375747

IUPAC4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1c(-c2ccnc(Nc3ccnn3C)n2)cn2c1-c1nnc([C@H](C)Oc3ccccc3F)n1CCC2
InChIInChI=1S/C26H26FN9O/c1-16-18(20-9-11-28-26(30-20)31-22-10-12-29-34(22)3)15-35-13-6-14-36-24(32-33-25(36)23(16)35)17(2)37-21-8-5-4-7-19(21)27/h4-5,7-12,15,17H,6,13-14H2,1-3H3,(H,28,30,31)/t17-/m0/s1
InChIKeyCLLQQLWWBYWXPK-KRWDZBQOSA-N
MW499.55 g/mol
LogP4.67
Rot. Bonds6

About 4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 165375747) has the molecular formula C26H26FN9O and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID165375747
Molecular FormulaC26H26FN9O
Molecular Weight499.55 g/mol
Exact Mass499.22
IUPAC Name4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1c(-c2ccnc(Nc3ccnn3C)n2)cn2c1-c1nnc([C@H](C)Oc3ccccc3F)n1CCC2
InChIInChI=1S/C26H26FN9O/c1-16-18(20-9-11-28-26(30-20)31-22-10-12-29-34(22)3)15-35-13-6-14-36-24(32-33-25(36)23(16)35)17(2)37-21-8-5-4-7-19(21)27/h4-5,7-12,15,17H,6,13-14H2,1-3H3,(H,28,30,31)/t17-/m0/s1
InChIKeyCLLQQLWWBYWXPK-KRWDZBQOSA-N
XLogP4.67
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Related Compounds

4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 155376269
5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376343
3-[1-(2-fluorophenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
CID 136551564
4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 155376421
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
4-[3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118217024
4-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145343991
4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 134204867
4-[3-[1-methyl-3-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216865
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219136
4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 122630391
(1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol
CID 118216538

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 165375747) is 4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cc1c(-c2ccnc(Nc3ccnn3C)n2)cn2c1-c1nnc([C@H](C)Oc3ccccc3F)n1CCC2.
What is the InChIKey of 4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is CLLQQLWWBYWXPK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26FN9O/c1-16-18(20-9-11-28-26(30-20)31-22-10-12-29-34(22)3)15-35-13-6-14-36-24(32-33-25(36)23(16)35)17(2)37-21-8-5-4-7-19(21)27/h4-5,7-12,15,17H,6,13-14H2,1-3H3,(H,28,30,31)/t17-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 499.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-(2-fluorophenoxy)ethyl]-13-methyl-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 165375747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).