2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid

C33H32N4O4 — CID 123223160

IUPAC2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid
SMILESCc1cc2c(C)c(-c3cnc(N)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C33H32N4O4/c1-17-12-24-18(2)21(20-15-36-32(34)37-16-20)6-7-22(24)29(23(17)13-27(38)39)30-26(41-33(3,4)5)14-25-28-19(9-11-40-25)8-10-35-31(28)30/h6-8,10,12,14-16H,9,11,13H2,1-5H3,(H,38,39)(H2,34,36,37)
InChIKeyHSZWDVPERKLCFF-UHFFFAOYSA-N
MW548.64 g/mol
LogP6.45
Rot. Bonds5

About 2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid

2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid (PubChem CID 123223160) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid
PubChem CID123223160
Molecular FormulaC33H32N4O4
Molecular Weight548.64 g/mol
Exact Mass548.24
IUPAC Name2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid
SMILESCc1cc2c(C)c(-c3cnc(N)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C33H32N4O4/c1-17-12-24-18(2)21(20-15-36-32(34)37-16-20)6-7-22(24)29(23(17)13-27(38)39)30-26(41-33(3,4)5)14-25-28-19(9-11-40-25)8-10-35-31(28)30/h6-8,10,12,14-16H,9,11,13H2,1-5H3,(H,38,39)(H2,34,36,37)
InChIKeyHSZWDVPERKLCFF-UHFFFAOYSA-N
XLogP6.45
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid (CID 123223160) is 2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid is Cc1cc2c(C)c(-c3cnc(N)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?
The InChIKey is HSZWDVPERKLCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-17-12-24-18(2)21(20-15-36-32(34)37-16-20)6-7-22(24)29(23(17)13-27(38)39)30-26(41-33(3,4)5)14-25-28-19(9-11-40-25)8-10-35-31(28)30/h6-8,10,12,14-16H,9,11,13H2,1-5H3,(H,38,39)(H2,34,36,37).
What are the key properties of 2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?
2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid has a molecular weight of 548.64 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 123223160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).