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5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

C21H24N8 — CID 155550915

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(-c4cnc(C5CC5)nc4)c3)CC2)c(N)n1
InChIInChI=1S/C21H24N8/c22-19-18(13-26-21(23)27-19)29-8-6-28(7-9-29)17-3-1-2-15(10-17)16-11-24-20(25-12-16)14-4-5-14/h1-3,10-14H,4-9H2,(H4,22,23,26,27)
InChIKeyXRRABFIIRGELKS-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.30
Rot. Bonds4

About 5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 155550915) has the molecular formula C21H24N8 and a molecular weight of 388.48 g/mol. Its IUPAC name is 5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID155550915
Molecular FormulaC21H24N8
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC Name5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(-c4cnc(C5CC5)nc4)c3)CC2)c(N)n1
InChIInChI=1S/C21H24N8/c22-19-18(13-26-21(23)27-19)29-8-6-28(7-9-29)17-3-1-2-15(10-17)16-11-24-20(25-12-16)14-4-5-14/h1-3,10-14H,4-9H2,(H4,22,23,26,27)
InChIKeyXRRABFIIRGELKS-UHFFFAOYSA-N
XLogP2.30
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 155550915) is 5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is Nc1ncc(N2CCN(c3cccc(-c4cnc(C5CC5)nc4)c3)CC2)c(N)n1.
What is the InChIKey of 5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is XRRABFIIRGELKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8/c22-19-18(13-26-21(23)27-19)29-8-6-28(7-9-29)17-3-1-2-15(10-17)16-11-24-20(25-12-16)14-4-5-14/h1-3,10-14H,4-9H2,(H4,22,23,26,27).
What are the key properties of 5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 388.48 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155550915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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