(3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine

C22H26F3N5O2 — CID 144626491

IUPAC(3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C\C(=C)N(C)CCOC)Nc1ncc(C(F)(F)F)c(-c2cc3c(o2)CCNC3)n1
InChIInChI=1S/C22H26F3N5O2/c1-14(5-6-15(2)30(3)9-10-31-4)28-21-27-13-17(22(23,24)25)20(29-21)19-11-16-12-26-8-7-18(16)32-19/h5-6,11,13,26H,1-2,7-10,12H2,3-4H3,(H,27,28,29)/b6-5-
InChIKeyOJVLCHWSXABBCL-WAYWQWQTSA-N
MW449.48 g/mol
LogP3.97
Rot. Bonds9

About (3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine

(3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine (PubChem CID 144626491) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is (3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine.

Molecular Properties

Compound Name(3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine
PubChem CID144626491
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name(3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C\C(=C)N(C)CCOC)Nc1ncc(C(F)(F)F)c(-c2cc3c(o2)CCNC3)n1
InChIInChI=1S/C22H26F3N5O2/c1-14(5-6-15(2)30(3)9-10-31-4)28-21-27-13-17(22(23,24)25)20(29-21)19-11-16-12-26-8-7-18(16)32-19/h5-6,11,13,26H,1-2,7-10,12H2,3-4H3,(H,27,28,29)/b6-5-
InChIKeyOJVLCHWSXABBCL-WAYWQWQTSA-N
XLogP3.97
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine?
The IUPAC name of (3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine (CID 144626491) is (3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine.
What is the SMILES notation for (3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine?
The canonical SMILES for (3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine is C=C(/C=C\C(=C)N(C)CCOC)Nc1ncc(C(F)(F)F)c(-c2cc3c(o2)CCNC3)n1.
What is the InChIKey of (3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine?
The InChIKey is OJVLCHWSXABBCL-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-14(5-6-15(2)30(3)9-10-31-4)28-21-27-13-17(22(23,24)25)20(29-21)19-11-16-12-26-8-7-18(16)32-19/h5-6,11,13,26H,1-2,7-10,12H2,3-4H3,(H,27,28,29)/b6-5-.
What are the key properties of (3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine?
(3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine has a molecular weight of 449.48 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-N-(2-methoxyethyl)-5-N-methyl-2-N-[4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]hexa-1,3,5-triene-2,5-diamine is sourced from PubChem (CID 144626491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).