4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile

C18H16ClFN8O — CID 88961869

IUPAC4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cnc(N)nc1
InChIInChI=1S/C18H16ClFN8O/c1-8(28-17-11(4-21)16(22)26-7-27-17)10-3-12(19)14(20)13(15(10)29-2)9-5-24-18(23)25-6-9/h3,5-8H,1-2H3,(H2,23,24,25)(H3,22,26,27,28)
InChIKeyJANKCESSHUPDMN-UHFFFAOYSA-N
MW414.83 g/mol
LogP2.94
Rot. Bonds5

About 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 88961869) has the molecular formula C18H16ClFN8O and a molecular weight of 414.83 g/mol. Its IUPAC name is 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID88961869
Molecular FormulaC18H16ClFN8O
Molecular Weight414.83 g/mol
Exact Mass414.11
IUPAC Name4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cnc(N)nc1
InChIInChI=1S/C18H16ClFN8O/c1-8(28-17-11(4-21)16(22)26-7-27-17)10-3-12(19)14(20)13(15(10)29-2)9-5-24-18(23)25-6-9/h3,5-8H,1-2H3,(H2,23,24,25)(H3,22,26,27,28)
InChIKeyJANKCESSHUPDMN-UHFFFAOYSA-N
XLogP2.94
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile (CID 88961869) is 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile is COc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cnc(N)nc1.
What is the InChIKey of 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is JANKCESSHUPDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN8O/c1-8(28-17-11(4-21)16(22)26-7-27-17)10-3-12(19)14(20)13(15(10)29-2)9-5-24-18(23)25-6-9/h3,5-8H,1-2H3,(H2,23,24,25)(H3,22,26,27,28).
What are the key properties of 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 414.83 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 88961869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).