N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine

C22H19ClFN7 — CID 70976998

IUPACN-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine
SMILESCc1nc(NCCc2cncc(-c3cnc(N)nc3)c2)cc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C22H19ClFN7/c1-13-30-20(15-2-3-18(23)19(24)7-15)8-21(31-13)27-5-4-14-6-16(10-26-9-14)17-11-28-22(25)29-12-17/h2-3,6-12H,4-5H2,1H3,(H2,25,28,29)(H,27,30,31)
InChIKeyJKRUNVNSVGXICT-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.33
Rot. Bonds6

About N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine

N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine (PubChem CID 70976998) has the molecular formula C22H19ClFN7 and a molecular weight of 435.89 g/mol. Its IUPAC name is N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine
PubChem CID70976998
Molecular FormulaC22H19ClFN7
Molecular Weight435.89 g/mol
Exact Mass435.14
IUPAC NameN-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine
SMILESCc1nc(NCCc2cncc(-c3cnc(N)nc3)c2)cc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C22H19ClFN7/c1-13-30-20(15-2-3-18(23)19(24)7-15)8-21(31-13)27-5-4-14-6-16(10-26-9-14)17-11-28-22(25)29-12-17/h2-3,6-12H,4-5H2,1H3,(H2,25,28,29)(H,27,30,31)
InChIKeyJKRUNVNSVGXICT-UHFFFAOYSA-N
XLogP4.33
TPSA102.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine (CID 70976998) is N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine is Cc1nc(NCCc2cncc(-c3cnc(N)nc3)c2)cc(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine?
The InChIKey is JKRUNVNSVGXICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN7/c1-13-30-20(15-2-3-18(23)19(24)7-15)8-21(31-13)27-5-4-14-6-16(10-26-9-14)17-11-28-22(25)29-12-17/h2-3,6-12H,4-5H2,1H3,(H2,25,28,29)(H,27,30,31).
What are the key properties of N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine?
N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine has a molecular weight of 435.89 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70976998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).