N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide

C30H29F2N7O2S — CID 123741361

IUPACN-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide
SMILESN/C=N/C(=N\c1ccc(F)cc1F)c1cc2c(s1)-c1nc(-c3ccc(NCCN4CCOCC4)nc3)ccc1OCC2
InChIInChI=1S/C30H29F2N7O2S/c31-21-2-3-24(22(32)16-21)38-30(36-18-33)26-15-19-7-12-41-25-5-4-23(37-28(25)29(19)42-26)20-1-6-27(35-17-20)34-8-9-39-10-13-40-14-11-39/h1-6,15-18H,7-14H2,(H,34,35)(H2,33,36,38)
InChIKeyLCPHQGUTVKHPDW-UHFFFAOYSA-N
MW589.67 g/mol
LogP4.89
Rot. Bonds7

About N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide

N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide (PubChem CID 123741361) has the molecular formula C30H29F2N7O2S and a molecular weight of 589.67 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide
PubChem CID123741361
Molecular FormulaC30H29F2N7O2S
Molecular Weight589.67 g/mol
Exact Mass589.21
IUPAC NameN-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide
SMILESN/C=N/C(=N\c1ccc(F)cc1F)c1cc2c(s1)-c1nc(-c3ccc(NCCN4CCOCC4)nc3)ccc1OCC2
InChIInChI=1S/C30H29F2N7O2S/c31-21-2-3-24(22(32)16-21)38-30(36-18-33)26-15-19-7-12-41-25-5-4-23(37-28(25)29(19)42-26)20-1-6-27(35-17-20)34-8-9-39-10-13-40-14-11-39/h1-6,15-18H,7-14H2,(H,34,35)(H2,33,36,38)
InChIKeyLCPHQGUTVKHPDW-UHFFFAOYSA-N
XLogP4.89
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide with MolForge

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Related Compounds

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US20160046618, Example 731
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CID 57900347
[4-[2-(2,4-Difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]-(4-methylpiperazin-1-yl)methanamine
CID 57900375
5-(2-(2-methylpyrid-3-yl)-6,7-dihydropyrido[3,2-b]thieno[2,3-d]oxepin-9-yl)-1-(2,4-difluorophenyl)-1H-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide?
The IUPAC name of N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide (CID 123741361) is N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide?
The canonical SMILES for N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide is N/C=N/C(=N\c1ccc(F)cc1F)c1cc2c(s1)-c1nc(-c3ccc(NCCN4CCOCC4)nc3)ccc1OCC2.
What is the InChIKey of N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide?
The InChIKey is LCPHQGUTVKHPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O2S/c31-21-2-3-24(22(32)16-21)38-30(36-18-33)26-15-19-7-12-41-25-5-4-23(37-28(25)29(19)42-26)20-1-6-27(35-17-20)34-8-9-39-10-13-40-14-11-39/h1-6,15-18H,7-14H2,(H,34,35)(H2,33,36,38).
What are the key properties of N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide?
N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide has a molecular weight of 589.67 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide is sourced from PubChem (CID 123741361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).