4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine

C26H28F2N6 — CID 10139600

IUPAC4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCN(CCc1c[nH]c2ccccc12)c1nc(Nc2ccc(F)c(F)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C26H28F2N6/c1-33(14-11-18-17-29-23-8-4-3-7-20(18)23)26-31-24(30-19-9-10-21(27)22(28)15-19)16-25(32-26)34-12-5-2-6-13-34/h3-4,7-10,15-17,29H,2,5-6,11-14H2,1H3,(H,30,31,32)
InChIKeyFPOJSMAHNANHAQ-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.65
Rot. Bonds7

About 4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine

4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 10139600) has the molecular formula C26H28F2N6 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID10139600
Molecular FormulaC26H28F2N6
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCN(CCc1c[nH]c2ccccc12)c1nc(Nc2ccc(F)c(F)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C26H28F2N6/c1-33(14-11-18-17-29-23-8-4-3-7-20(18)23)26-31-24(30-19-9-10-21(27)22(28)15-19)16-25(32-26)34-12-5-2-6-13-34/h3-4,7-10,15-17,29H,2,5-6,11-14H2,1H3,(H,30,31,32)
InChIKeyFPOJSMAHNANHAQ-UHFFFAOYSA-N
XLogP5.65
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 10139600) is 4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine is CN(CCc1c[nH]c2ccccc12)c1nc(Nc2ccc(F)c(F)c2)cc(N2CCCCC2)n1.
What is the InChIKey of 4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is FPOJSMAHNANHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6/c1-33(14-11-18-17-29-23-8-4-3-7-20(18)23)26-31-24(30-19-9-10-21(27)22(28)15-19)16-25(32-26)34-12-5-2-6-13-34/h3-4,7-10,15-17,29H,2,5-6,11-14H2,1H3,(H,30,31,32).
What are the key properties of 4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 462.55 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 10139600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).