18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one

C25H23N5O2 — CID 121256585

IUPAC18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
SMILESCc1nc(C(C)(C)O)ncc1-c1cccc2c1C1CC(NC2=O)c2nc3ccccc3n21
InChIInChI=1S/C25H23N5O2/c1-13-16(12-26-24(27-13)25(2,3)32)14-7-6-8-15-21(14)20-11-18(29-23(15)31)22-28-17-9-4-5-10-19(17)30(20)22/h4-10,12,18,20,32H,11H2,1-3H3,(H,29,31)
InChIKeyKPRLHOVMXRLLEE-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.81
Rot. Bonds2

About 18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one

18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one (PubChem CID 121256585) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one.

Molecular Properties

Compound Name18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
PubChem CID121256585
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
SMILESCc1nc(C(C)(C)O)ncc1-c1cccc2c1C1CC(NC2=O)c2nc3ccccc3n21
InChIInChI=1S/C25H23N5O2/c1-13-16(12-26-24(27-13)25(2,3)32)14-7-6-8-15-21(14)20-11-18(29-23(15)31)22-28-17-9-4-5-10-19(17)30(20)22/h4-10,12,18,20,32H,11H2,1-3H3,(H,29,31)
InChIKeyKPRLHOVMXRLLEE-UHFFFAOYSA-N
XLogP3.81
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one?
The IUPAC name of 18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one (CID 121256585) is 18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one.
What is the SMILES notation for 18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one?
The canonical SMILES for 18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one is Cc1nc(C(C)(C)O)ncc1-c1cccc2c1C1CC(NC2=O)c2nc3ccccc3n21.
What is the InChIKey of 18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one?
The InChIKey is KPRLHOVMXRLLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-13-16(12-26-24(27-13)25(2,3)32)14-7-6-8-15-21(14)20-11-18(29-23(15)31)22-28-17-9-4-5-10-19(17)30(20)22/h4-10,12,18,20,32H,11H2,1-3H3,(H,29,31).
What are the key properties of 18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one?
18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one has a molecular weight of 425.49 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one is sourced from PubChem (CID 121256585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).