5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine

C17H17Cl2F2N5O — CID 171572992

IUPAC5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1[nH]c2c(F)cc(F)cc2c1CCNc1nc(Cl)nc(Cl)c1OCCN
InChIInChI=1S/C17H17Cl2F2N5O/c1-8-10(11-6-9(20)7-12(21)13(11)24-8)2-4-23-16-14(27-5-3-22)15(18)25-17(19)26-16/h6-7,24H,2-5,22H2,1H3,(H,23,25,26)
InChIKeyJZZWBUTZZPQANH-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.84
Rot. Bonds7

About 5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine

5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 171572992) has the molecular formula C17H17Cl2F2N5O and a molecular weight of 416.26 g/mol. Its IUPAC name is 5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine
PubChem CID171572992
Molecular FormulaC17H17Cl2F2N5O
Molecular Weight416.26 g/mol
Exact Mass415.08
IUPAC Name5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1[nH]c2c(F)cc(F)cc2c1CCNc1nc(Cl)nc(Cl)c1OCCN
InChIInChI=1S/C17H17Cl2F2N5O/c1-8-10(11-6-9(20)7-12(21)13(11)24-8)2-4-23-16-14(27-5-3-22)15(18)25-17(19)26-16/h6-7,24H,2-5,22H2,1H3,(H,23,25,26)
InChIKeyJZZWBUTZZPQANH-UHFFFAOYSA-N
XLogP3.84
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine (CID 171572992) is 5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine is Cc1[nH]c2c(F)cc(F)cc2c1CCNc1nc(Cl)nc(Cl)c1OCCN.
What is the InChIKey of 5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is JZZWBUTZZPQANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F2N5O/c1-8-10(11-6-9(20)7-12(21)13(11)24-8)2-4-23-16-14(27-5-3-22)15(18)25-17(19)26-16/h6-7,24H,2-5,22H2,1H3,(H,23,25,26).
What are the key properties of 5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 416.26 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethoxy)-2,6-dichloro-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 171572992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).