2-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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

C38H41N5O4 — CID 123944898

IUPAC2-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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(N4CCN(C)CC4)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C38H41N5O4/c1-22-17-29-23(2)26(25-20-40-37(41-21-25)43-14-12-42(6)13-15-43)7-8-27(29)34(28(22)18-32(44)45)35-31(47-38(3,4)5)19-30-33-24(10-16-46-30)9-11-39-36(33)35/h7-9,11,17,19-21H,10,12-16,18H2,1-6H3,(H,44,45)
InChIKeyBQAIARHWRUHCPB-UHFFFAOYSA-N
MW631.78 g/mol
LogP6.62
Rot. Bonds6

About 2-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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 123944898) has the molecular formula C38H41N5O4 and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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 CID123944898
Molecular FormulaC38H41N5O4
Molecular Weight631.78 g/mol
Exact Mass631.32
IUPAC Name2-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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(N4CCN(C)CC4)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C38H41N5O4/c1-22-17-29-23(2)26(25-20-40-37(41-21-25)43-14-12-42(6)13-15-43)7-8-27(29)34(28(22)18-32(44)45)35-31(47-38(3,4)5)19-30-33-24(10-16-46-30)9-11-39-36(33)35/h7-9,11,17,19-21H,10,12-16,18H2,1-6H3,(H,44,45)
InChIKeyBQAIARHWRUHCPB-UHFFFAOYSA-N
XLogP6.62
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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

2-(2,4-Dimethoxyphenyl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}quinoline
CID 1001765
US10106504, Example 64
CID 126601876
US10106504, Example 57
CID 126601996
US10106504, Example 33
CID 126601999
US10106504, Example 55
CID 126602043
US10106504, Example 67
CID 126602064
(2R)-1-[[2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid
CID 168274637
(2S)-1-[[2,6-dimethoxy-4-(8-phenylquinazolin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylic acid
CID 168278633
(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
ethyl (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]acetate
CID 68085987

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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 123944898) is 2-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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(N4CCN(C)CC4)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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 BQAIARHWRUHCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O4/c1-22-17-29-23(2)26(25-20-40-37(41-21-25)43-14-12-42(6)13-15-43)7-8-27(29)34(28(22)18-32(44)45)35-31(47-38(3,4)5)19-30-33-24(10-16-46-30)9-11-39-36(33)35/h7-9,11,17,19-21H,10,12-16,18H2,1-6H3,(H,44,45).
What are the key properties of 2-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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 631.78 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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 123944898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).