5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine

C55H42F2N8 — CID 129033210

IUPAC5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cc(-c2ccc(CNc3ncnc(-c4ccc5cc(Cc6cc(-c7ccc(CN(C)c8ncnc(-c9ccc%10ccccc%10c9)c8F)cc7)ccn6)ccc5c4)c3F)cc2)ccn1
InChIInChI=1S/C55H42F2N8/c1-35-25-45(21-23-58-35)40-12-7-36(8-13-40)31-60-54-50(56)52(61-33-63-54)47-20-18-43-26-38(11-16-44(43)29-47)27-49-30-46(22-24-59-49)41-14-9-37(10-15-41)32-65(2)55-51(57)53(62-34-64-55)48-19-17-39-5-3-4-6-42(39)28-48/h3-26,28-30,33-34H,27,31-32H2,1-2H3,(H,60,61,63)
InChIKeyBFMFHTIDDFAFJC-UHFFFAOYSA-N
MW852.99 g/mol
LogP12.46
Rot. Bonds12

About 5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine

5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 129033210) has the molecular formula C55H42F2N8 and a molecular weight of 852.99 g/mol. Its IUPAC name is 5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID129033210
Molecular FormulaC55H42F2N8
Molecular Weight852.99 g/mol
Exact Mass852.35
IUPAC Name5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cc(-c2ccc(CNc3ncnc(-c4ccc5cc(Cc6cc(-c7ccc(CN(C)c8ncnc(-c9ccc%10ccccc%10c9)c8F)cc7)ccn6)ccc5c4)c3F)cc2)ccn1
InChIInChI=1S/C55H42F2N8/c1-35-25-45(21-23-58-35)40-12-7-36(8-13-40)31-60-54-50(56)52(61-33-63-54)47-20-18-43-26-38(11-16-44(43)29-47)27-49-30-46(22-24-59-49)41-14-9-37(10-15-41)32-65(2)55-51(57)53(62-34-64-55)48-19-17-39-5-3-4-6-42(39)28-48/h3-26,28-30,33-34H,27,31-32H2,1-2H3,(H,60,61,63)
InChIKeyBFMFHTIDDFAFJC-UHFFFAOYSA-N
XLogP12.46
TPSA92.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.99
LogP ≤ 512.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine (CID 129033210) is 5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine is Cc1cc(-c2ccc(CNc3ncnc(-c4ccc5cc(Cc6cc(-c7ccc(CN(C)c8ncnc(-c9ccc%10ccccc%10c9)c8F)cc7)ccn6)ccc5c4)c3F)cc2)ccn1.
What is the InChIKey of 5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is BFMFHTIDDFAFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42F2N8/c1-35-25-45(21-23-58-35)40-12-7-36(8-13-40)31-60-54-50(56)52(61-33-63-54)47-20-18-43-26-38(11-16-44(43)29-47)27-49-30-46(22-24-59-49)41-14-9-37(10-15-41)32-65(2)55-51(57)53(62-34-64-55)48-19-17-39-5-3-4-6-42(39)28-48/h3-26,28-30,33-34H,27,31-32H2,1-2H3,(H,60,61,63).
What are the key properties of 5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 852.99 g/mol, XLogP of 12.46, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[6-[[4-[4-[[(5-fluoro-6-naphthalen-2-ylpyrimidin-4-yl)-methylamino]methyl]phenyl]-2-pyridinyl]methyl]naphthalen-2-yl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 129033210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).