4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine

C22H32N8 — CID 68624299

IUPAC4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(N3CCN(C4CC4)CC3)nc2)ncc1C1CC1
InChIInChI=1S/C22H32N8/c23-8-1-9-24-21-19(16-2-3-16)15-26-22(28-21)27-17-4-7-20(25-14-17)30-12-10-29(11-13-30)18-5-6-18/h4,7,14-16,18H,1-3,5-6,8-13,23H2,(H2,24,26,27,28)
InChIKeyAXVUNILJLDUHCY-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.54
Rot. Bonds9

About 4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine

4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 68624299) has the molecular formula C22H32N8 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
PubChem CID68624299
Molecular FormulaC22H32N8
Molecular Weight408.55 g/mol
Exact Mass408.27
IUPAC Name4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(N3CCN(C4CC4)CC3)nc2)ncc1C1CC1
InChIInChI=1S/C22H32N8/c23-8-1-9-24-21-19(16-2-3-16)15-26-22(28-21)27-17-4-7-20(25-14-17)30-12-10-29(11-13-30)18-5-6-18/h4,7,14-16,18H,1-3,5-6,8-13,23H2,(H2,24,26,27,28)
InChIKeyAXVUNILJLDUHCY-UHFFFAOYSA-N
XLogP2.54
TPSA95.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine (CID 68624299) is 4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine is NCCCNc1nc(Nc2ccc(N3CCN(C4CC4)CC3)nc2)ncc1C1CC1.
What is the InChIKey of 4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is AXVUNILJLDUHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8/c23-8-1-9-24-21-19(16-2-3-16)15-26-22(28-21)27-17-4-7-20(25-14-17)30-12-10-29(11-13-30)18-5-6-18/h4,7,14-16,18H,1-3,5-6,8-13,23H2,(H2,24,26,27,28).
What are the key properties of 4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 408.55 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68624299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).