(E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine

C25H28F2N8O — CID 144622314

IUPAC(E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine
SMILESC/C=C1\C=C/C(=N\c2cc(N3CCN(C)CC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)NNC1
InChIInChI=1S/C25H28F2N8O/c1-4-16-5-6-20(33-28-14-16)30-21-13-22(35-9-7-34(3)8-10-35)32-25(31-21)36-19-12-18(26)24-17(23(19)27)11-15(2)29-24/h4-6,11-13,28-29H,7-10,14H2,1-3H3,(H,30,31,32,33)/b16-4+
InChIKeyGAXYGKNALIRCGX-AYSLTRBKSA-N
MW494.55 g/mol
LogP3.73
Rot. Bonds4

About (E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine

(E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine (PubChem CID 144622314) has the molecular formula C25H28F2N8O and a molecular weight of 494.55 g/mol. Its IUPAC name is (E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine.

Molecular Properties

Compound Name(E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine
PubChem CID144622314
Molecular FormulaC25H28F2N8O
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name(E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine
SMILESC/C=C1\C=C/C(=N\c2cc(N3CCN(C)CC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)NNC1
InChIInChI=1S/C25H28F2N8O/c1-4-16-5-6-20(33-28-14-16)30-21-13-22(35-9-7-34(3)8-10-35)32-25(31-21)36-19-12-18(26)24-17(23(19)27)11-15(2)29-24/h4-6,11-13,28-29H,7-10,14H2,1-3H3,(H,30,31,32,33)/b16-4+
InChIKeyGAXYGKNALIRCGX-AYSLTRBKSA-N
XLogP3.73
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine?
The IUPAC name of (E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine (CID 144622314) is (E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine.
What is the SMILES notation for (E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine?
The canonical SMILES for (E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine is C/C=C1\C=C/C(=N\c2cc(N3CCN(C)CC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)NNC1.
What is the InChIKey of (E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine?
The InChIKey is GAXYGKNALIRCGX-AYSLTRBKSA-N. The full InChI is InChI=1S/C25H28F2N8O/c1-4-16-5-6-20(33-28-14-16)30-21-13-22(35-9-7-34(3)8-10-35)32-25(31-21)36-19-12-18(26)24-17(23(19)27)11-15(2)29-24/h4-6,11-13,28-29H,7-10,14H2,1-3H3,(H,30,31,32,33)/b16-4+.
What are the key properties of (E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine?
(E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine has a molecular weight of 494.55 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine is sourced from PubChem (CID 144622314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).