5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine

C42H40F2N8O2 — CID 137395599

IUPAC5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1cnc(-c2ccc(-c3ccccc3OC3CCNC(c4cccc(OC5CCNCC5)c4-c4ccc(-c5cnc(N)nc5)c(F)c4)C3)cc2F)cn1
InChIInChI=1S/C42H40F2N8O2/c43-34-19-26(9-10-30(34)27-21-51-42(46)52-22-27)41-33(5-3-7-39(41)53-28-12-15-47-16-13-28)36-20-29(14-17-48-36)54-38-6-2-1-4-31(38)25-8-11-32(35(44)18-25)37-23-50-40(45)24-49-37/h1-11,18-19,21-24,28-29,36,47-48H,12-17,20H2,(H2,45,50)(H2,46,51,52)
InChIKeyGMEIAQOZEVYFAL-UHFFFAOYSA-N
MW726.83 g/mol
LogP7.38
Rot. Bonds9

About 5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine

5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 137395599) has the molecular formula C42H40F2N8O2 and a molecular weight of 726.83 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine
PubChem CID137395599
Molecular FormulaC42H40F2N8O2
Molecular Weight726.83 g/mol
Exact Mass726.32
IUPAC Name5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1cnc(-c2ccc(-c3ccccc3OC3CCNC(c4cccc(OC5CCNCC5)c4-c4ccc(-c5cnc(N)nc5)c(F)c4)C3)cc2F)cn1
InChIInChI=1S/C42H40F2N8O2/c43-34-19-26(9-10-30(34)27-21-51-42(46)52-22-27)41-33(5-3-7-39(41)53-28-12-15-47-16-13-28)36-20-29(14-17-48-36)54-38-6-2-1-4-31(38)25-8-11-32(35(44)18-25)37-23-50-40(45)24-49-37/h1-11,18-19,21-24,28-29,36,47-48H,12-17,20H2,(H2,45,50)(H2,46,51,52)
InChIKeyGMEIAQOZEVYFAL-UHFFFAOYSA-N
XLogP7.38
TPSA146.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine (CID 137395599) is 5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine is Nc1cnc(-c2ccc(-c3ccccc3OC3CCNC(c4cccc(OC5CCNCC5)c4-c4ccc(-c5cnc(N)nc5)c(F)c4)C3)cc2F)cn1.
What is the InChIKey of 5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is GMEIAQOZEVYFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N8O2/c43-34-19-26(9-10-30(34)27-21-51-42(46)52-22-27)41-33(5-3-7-39(41)53-28-12-15-47-16-13-28)36-20-29(14-17-48-36)54-38-6-2-1-4-31(38)25-8-11-32(35(44)18-25)37-23-50-40(45)24-49-37/h1-11,18-19,21-24,28-29,36,47-48H,12-17,20H2,(H2,45,50)(H2,46,51,52).
What are the key properties of 5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine?
5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 726.83 g/mol, XLogP of 7.38, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]piperidin-2-yl]-6-piperidin-4-yloxyphenyl]-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 137395599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).