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

C20H19ClN8O2 — CID 118143077

IUPAC4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine
SMILESClc1cnn(CC2CCOc3cc(-c4ccnc(NC5COC5)n4)cc4nnc2n34)c1
InChIInChI=1S/C20H19ClN8O2/c21-14-7-23-28(9-14)8-12-2-4-31-18-6-13(5-17-26-27-19(12)29(17)18)16-1-3-22-20(25-16)24-15-10-30-11-15/h1,3,5-7,9,12,15H,2,4,8,10-11H2,(H,22,24,25)
InChIKeyCIPDPXPNLKEXSO-UHFFFAOYSA-N
MW438.88 g/mol
LogP2.41
Rot. Bonds5

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

4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine (PubChem CID 118143077) has the molecular formula C20H19ClN8O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is 4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine
PubChem CID118143077
Molecular FormulaC20H19ClN8O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC Name4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine
SMILESClc1cnn(CC2CCOc3cc(-c4ccnc(NC5COC5)n4)cc4nnc2n34)c1
InChIInChI=1S/C20H19ClN8O2/c21-14-7-23-28(9-14)8-12-2-4-31-18-6-13(5-17-26-27-19(12)29(17)18)16-1-3-22-20(25-16)24-15-10-30-11-15/h1,3,5-7,9,12,15H,2,4,8,10-11H2,(H,22,24,25)
InChIKeyCIPDPXPNLKEXSO-UHFFFAOYSA-N
XLogP2.41
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-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
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-[(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
4-[3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216277
4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216781
3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
CID 71166907
4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216764
4-[3-[1-(4-chlorophenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216980
4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216698

Frequently Asked Questions

What is the IUPAC name of 4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine (CID 118143077) is 4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine is Clc1cnn(CC2CCOc3cc(-c4ccnc(NC5COC5)n4)cc4nnc2n34)c1.
What is the InChIKey of 4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine?
The InChIKey is CIPDPXPNLKEXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O2/c21-14-7-23-28(9-14)8-12-2-4-31-18-6-13(5-17-26-27-19(12)29(17)18)16-1-3-22-20(25-16)24-15-10-30-11-15/h1,3,5-7,9,12,15H,2,4,8,10-11H2,(H,22,24,25).
What are the key properties of 4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine?
4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine has a molecular weight of 438.88 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[(4-chloropyrazol-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(oxetan-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118143077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).