6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine

C20H33N9 — CID 157210299

IUPAC6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine
SMILESNc1cc(N2CCCCC2)nc(NCc2cn(CCCN3CCCCC3)nn2)n1
InChIInChI=1S/C20H33N9/c21-18-14-19(28-11-5-2-6-12-28)24-20(23-18)22-15-17-16-29(26-25-17)13-7-10-27-8-3-1-4-9-27/h14,16H,1-13,15H2,(H3,21,22,23,24)
InChIKeyRRAWZIXEIGCFJP-UHFFFAOYSA-N
MW399.55 g/mol
LogP2.13
Rot. Bonds8

About 6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine

6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 157210299) has the molecular formula C20H33N9 and a molecular weight of 399.55 g/mol. Its IUPAC name is 6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine
PubChem CID157210299
Molecular FormulaC20H33N9
Molecular Weight399.55 g/mol
Exact Mass399.29
IUPAC Name6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine
SMILESNc1cc(N2CCCCC2)nc(NCc2cn(CCCN3CCCCC3)nn2)n1
InChIInChI=1S/C20H33N9/c21-18-14-19(28-11-5-2-6-12-28)24-20(23-18)22-15-17-16-29(26-25-17)13-7-10-27-8-3-1-4-9-27/h14,16H,1-13,15H2,(H3,21,22,23,24)
InChIKeyRRAWZIXEIGCFJP-UHFFFAOYSA-N
XLogP2.13
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine (CID 157210299) is 6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine is Nc1cc(N2CCCCC2)nc(NCc2cn(CCCN3CCCCC3)nn2)n1.
What is the InChIKey of 6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is RRAWZIXEIGCFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N9/c21-18-14-19(28-11-5-2-6-12-28)24-20(23-18)22-15-17-16-29(26-25-17)13-7-10-27-8-3-1-4-9-27/h14,16H,1-13,15H2,(H3,21,22,23,24).
What are the key properties of 6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine?
6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 399.55 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperidin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157210299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).