N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine

C22H21N9OS — CID 118146468

IUPACN-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
SMILESCc1csc(CC2CCOc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)n1
InChIInChI=1S/C22H21N9OS/c1-13-12-33-19(25-13)10-14-5-8-32-20-11-15(9-18-28-29-21(14)31(18)20)16-3-6-23-22(26-16)27-17-4-7-24-30(17)2/h3-4,6-7,9,11-12,14H,5,8,10H2,1-2H3,(H,23,26,27)
InChIKeyXTDXSPLJEWBPLJ-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.54
Rot. Bonds5

About N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine

N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine (PubChem CID 118146468) has the molecular formula C22H21N9OS and a molecular weight of 459.54 g/mol. Its IUPAC name is N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
PubChem CID118146468
Molecular FormulaC22H21N9OS
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC NameN-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
SMILESCc1csc(CC2CCOc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)n1
InChIInChI=1S/C22H21N9OS/c1-13-12-33-19(25-13)10-14-5-8-32-20-11-15(9-18-28-29-21(14)31(18)20)16-3-6-23-22(26-16)27-17-4-7-24-30(17)2/h3-4,6-7,9,11-12,14H,5,8,10H2,1-2H3,(H,23,26,27)
InChIKeyXTDXSPLJEWBPLJ-UHFFFAOYSA-N
XLogP3.54
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
The IUPAC name of N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-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 118146468) is N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
The canonical SMILES for N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine is Cc1csc(CC2CCOc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)n1.
What is the InChIKey of N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
The InChIKey is XTDXSPLJEWBPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9OS/c1-13-12-33-19(25-13)10-14-5-8-32-20-11-15(9-18-28-29-21(14)31(18)20)16-3-6-23-22(26-16)27-17-4-7-24-30(17)2/h3-4,6-7,9,11-12,14H,5,8,10H2,1-2H3,(H,23,26,27).
What are the key properties of N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine has a molecular weight of 459.54 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 118146468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).