3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol

C18H23N7O — CID 71022244

IUPAC3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol
SMILESNc1cnc(Nc2cc(NCC3CCNCC3)c(C#CCO)cn2)cn1
InChIInChI=1S/C18H23N7O/c19-16-11-24-18(12-22-16)25-17-8-15(14(10-23-17)2-1-7-26)21-9-13-3-5-20-6-4-13/h8,10-13,20,26H,3-7,9H2,(H2,19,22)(H2,21,23,24,25)
InChIKeyONVJBPSJHKLBDC-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.95
Rot. Bonds5

About 3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol

3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol (PubChem CID 71022244) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol
PubChem CID71022244
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol
SMILESNc1cnc(Nc2cc(NCC3CCNCC3)c(C#CCO)cn2)cn1
InChIInChI=1S/C18H23N7O/c19-16-11-24-18(12-22-16)25-17-8-15(14(10-23-17)2-1-7-26)21-9-13-3-5-20-6-4-13/h8,10-13,20,26H,3-7,9H2,(H2,19,22)(H2,21,23,24,25)
InChIKeyONVJBPSJHKLBDC-UHFFFAOYSA-N
XLogP0.95
TPSA121.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol?
The IUPAC name of 3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol (CID 71022244) is 3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol is Nc1cnc(Nc2cc(NCC3CCNCC3)c(C#CCO)cn2)cn1.
What is the InChIKey of 3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol?
The InChIKey is ONVJBPSJHKLBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c19-16-11-24-18(12-22-16)25-17-8-15(14(10-23-17)2-1-7-26)21-9-13-3-5-20-6-4-13/h8,10-13,20,26H,3-7,9H2,(H2,19,22)(H2,21,23,24,25).
What are the key properties of 3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol?
3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol has a molecular weight of 353.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(5-aminopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]prop-2-yn-1-ol is sourced from PubChem (CID 71022244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).