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

C19H32N10 — CID 118965866

IUPAC6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCc2cn(CCCN3CCCCC3)nn2)n1
InChIInChI=1S/C19H32N10/c20-17-13-18(28-11-5-21-6-12-28)24-19(23-17)22-14-16-15-29(26-25-16)10-4-9-27-7-2-1-3-8-27/h13,15,21H,1-12,14H2,(H3,20,22,23,24)
InChIKeyDJTPSLUUNPRTTD-UHFFFAOYSA-N
MW400.54 g/mol
LogP0.55
Rot. Bonds8

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

6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 118965866) has the molecular formula C19H32N10 and a molecular weight of 400.54 g/mol. Its IUPAC name is 6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine
PubChem CID118965866
Molecular FormulaC19H32N10
Molecular Weight400.54 g/mol
Exact Mass400.28
IUPAC Name6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCc2cn(CCCN3CCCCC3)nn2)n1
InChIInChI=1S/C19H32N10/c20-17-13-18(28-11-5-21-6-12-28)24-19(23-17)22-14-16-15-29(26-25-16)10-4-9-27-7-2-1-3-8-27/h13,15,21H,1-12,14H2,(H3,20,22,23,24)
InChIKeyDJTPSLUUNPRTTD-UHFFFAOYSA-N
XLogP0.55
TPSA113.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine (CID 118965866) is 6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine is Nc1cc(N2CCNCC2)nc(NCc2cn(CCCN3CCCCC3)nn2)n1.
What is the InChIKey of 6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is DJTPSLUUNPRTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N10/c20-17-13-18(28-11-5-21-6-12-28)24-19(23-17)22-14-16-15-29(26-25-16)10-4-9-27-7-2-1-3-8-27/h13,15,21H,1-12,14H2,(H3,20,22,23,24).
What are the key properties of 6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine?
6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 400.54 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-yl-2-N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118965866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).