5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine

C13H18FN7 — CID 78132823

IUPAC5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(F)c(NCC3CCCN3)n2)cn1
InChIInChI=1S/C13H18FN7/c1-21-8-10(6-18-21)19-13-17-7-11(14)12(20-13)16-5-9-3-2-4-15-9/h6-9,15H,2-5H2,1H3,(H2,16,17,19,20)
InChIKeyGGASWQROCWLDFC-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.26
Rot. Bonds5

About 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine

5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 78132823) has the molecular formula C13H18FN7 and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID78132823
Molecular FormulaC13H18FN7
Molecular Weight291.33 g/mol
Exact Mass291.16
IUPAC Name5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(F)c(NCC3CCCN3)n2)cn1
InChIInChI=1S/C13H18FN7/c1-21-8-10(6-18-21)19-13-17-7-11(14)12(20-13)16-5-9-3-2-4-15-9/h6-9,15H,2-5H2,1H3,(H2,16,17,19,20)
InChIKeyGGASWQROCWLDFC-UHFFFAOYSA-N
XLogP1.26
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine (CID 78132823) is 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(F)c(NCC3CCCN3)n2)cn1.
What is the InChIKey of 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is GGASWQROCWLDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN7/c1-21-8-10(6-18-21)19-13-17-7-11(14)12(20-13)16-5-9-3-2-4-15-9/h6-9,15H,2-5H2,1H3,(H2,16,17,19,20).
What are the key properties of 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine?
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 291.33 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 78132823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).