2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-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

C34H34N4O4 — CID 123683539

IUPAC2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-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
SMILESCc1cc2cc(-c3cnc(N(C)C)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C34H34N4O4/c1-19-13-22-14-21(23-17-36-33(37-18-23)38(5)6)7-8-24(22)30(25(19)15-28(39)40)31-27(42-34(2,3)4)16-26-29-20(10-12-41-26)9-11-35-32(29)31/h7-9,11,13-14,16-18H,10,12,15H2,1-6H3,(H,39,40)
InChIKeyDEKJQFJBVVOWNJ-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.63
Rot. Bonds6

About 2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-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-(dimethylamino)pyrimidin-5-yl]-3-methyl-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 123683539) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-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-(dimethylamino)pyrimidin-5-yl]-3-methyl-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 CID123683539
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-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
SMILESCc1cc2cc(-c3cnc(N(C)C)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C34H34N4O4/c1-19-13-22-14-21(23-17-36-33(37-18-23)38(5)6)7-8-24(22)30(25(19)15-28(39)40)31-27(42-34(2,3)4)16-26-29-20(10-12-41-26)9-11-35-32(29)31/h7-9,11,13-14,16-18H,10,12,15H2,1-6H3,(H,39,40)
InChIKeyDEKJQFJBVVOWNJ-UHFFFAOYSA-N
XLogP6.63
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-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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Related Compounds

4-amino-N-(1-((2-fluoro-3-(2-morpholinoethoxy)phenyl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272165
US10106504, Example 64
CID 126601876
US10106504, Example 57
CID 126601996
US10106504, Example 55
CID 126602043
(2R)-1-[[2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid
CID 168274637
(2S)-1-[[4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 168277759
(2S)-1-[[2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid
CID 168278633
(2R)-1-[[4-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2,6-dimethoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 168290739
4-(2-{(3,5-Bis-trifluoromethyl-benzyl)-[2-(5-isopropyl-2-methoxy-phenyl)-quinolin-3-ylmethyl]-amino}-pyrimidin-5-yloxy)-butyric acid
CID 24758986
(2R)-2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126280
(2S)-2-[5,7-difluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 68085817
(2S)-2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 68085873

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-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-(dimethylamino)pyrimidin-5-yl]-3-methyl-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 123683539) is 2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-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-(dimethylamino)pyrimidin-5-yl]-3-methyl-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-(dimethylamino)pyrimidin-5-yl]-3-methyl-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 Cc1cc2cc(-c3cnc(N(C)C)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-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 DEKJQFJBVVOWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-19-13-22-14-21(23-17-36-33(37-18-23)38(5)6)7-8-24(22)30(25(19)15-28(39)40)31-27(42-34(2,3)4)16-26-29-20(10-12-41-26)9-11-35-32(29)31/h7-9,11,13-14,16-18H,10,12,15H2,1-6H3,(H,39,40).
What are the key properties of 2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-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-(dimethylamino)pyrimidin-5-yl]-3-methyl-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 562.67 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-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 123683539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).