N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine

C25H23F2N5O — CID 135333146

IUPACN-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine
SMILESCOc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc3c(ccn3C)c2)ncn1
InChIInChI=1S/C25H23F2N5O/c1-15-10-18-22(33-3)12-19(26)24(27)25(18)32(15)9-7-28-23-13-20(29-14-30-23)16-4-5-21-17(11-16)6-8-31(21)2/h4-6,8,10-14H,7,9H2,1-3H3,(H,28,29,30)
InChIKeyZHJSPSSLDYZUNL-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.30
Rot. Bonds6

About N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine

N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine (PubChem CID 135333146) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine
PubChem CID135333146
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC NameN-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine
SMILESCOc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc3c(ccn3C)c2)ncn1
InChIInChI=1S/C25H23F2N5O/c1-15-10-18-22(33-3)12-19(26)24(27)25(18)32(15)9-7-28-23-13-20(29-14-30-23)16-4-5-21-17(11-16)6-8-31(21)2/h4-6,8,10-14H,7,9H2,1-3H3,(H,28,29,30)
InChIKeyZHJSPSSLDYZUNL-UHFFFAOYSA-N
XLogP5.30
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine (CID 135333146) is N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine is COc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc3c(ccn3C)c2)ncn1.
What is the InChIKey of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine?
The InChIKey is ZHJSPSSLDYZUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-15-10-18-22(33-3)12-19(26)24(27)25(18)32(15)9-7-28-23-13-20(29-14-30-23)16-4-5-21-17(11-16)6-8-31(21)2/h4-6,8,10-14H,7,9H2,1-3H3,(H,28,29,30).
What are the key properties of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine?
N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine has a molecular weight of 447.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 135333146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).