5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine

C19H24FN7O2 — CID 155017513

IUPAC5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESCOCCn1cc(Nc2ncc(CN)c(NCc3c(F)cccc3OC)n2)cn1
InChIInChI=1S/C19H24FN7O2/c1-28-7-6-27-12-14(10-24-27)25-19-23-9-13(8-21)18(26-19)22-11-15-16(20)4-3-5-17(15)29-2/h3-5,9-10,12H,6-8,11,21H2,1-2H3,(H2,22,23,25,26)
InChIKeyZDZLDCUAHWNQOG-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.28
Rot. Bonds10

About 5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine

5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 155017513) has the molecular formula C19H24FN7O2 and a molecular weight of 401.45 g/mol. Its IUPAC name is 5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
PubChem CID155017513
Molecular FormulaC19H24FN7O2
Molecular Weight401.45 g/mol
Exact Mass401.20
IUPAC Name5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESCOCCn1cc(Nc2ncc(CN)c(NCc3c(F)cccc3OC)n2)cn1
InChIInChI=1S/C19H24FN7O2/c1-28-7-6-27-12-14(10-24-27)25-19-23-9-13(8-21)18(26-19)22-11-15-16(20)4-3-5-17(15)29-2/h3-5,9-10,12H,6-8,11,21H2,1-2H3,(H2,22,23,25,26)
InChIKeyZDZLDCUAHWNQOG-UHFFFAOYSA-N
XLogP2.28
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine (CID 155017513) is 5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine is COCCn1cc(Nc2ncc(CN)c(NCc3c(F)cccc3OC)n2)cn1.
What is the InChIKey of 5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The InChIKey is ZDZLDCUAHWNQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7O2/c1-28-7-6-27-12-14(10-24-27)25-19-23-9-13(8-21)18(26-19)22-11-15-16(20)4-3-5-17(15)29-2/h3-5,9-10,12H,6-8,11,21H2,1-2H3,(H2,22,23,25,26).
What are the key properties of 5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 401.45 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-4-N-[(2-fluoro-6-methoxyphenyl)methyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155017513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).