5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine

C35H52N12O2 — CID 157485430

IUPAC5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine
SMILESC#Cc1cnc(C)c([N+](=O)[O-])c1.Cc1ncc(CCN2CCN(C)CC2)cc1N.Cc1ncc(CCN2CCN(C)CC2)cc1N=C(N)N
InChIInChI=1S/C14H24N6.C13H22N4.C8H6N2O2/c1-11-13(18-14(15)16)9-12(10-17-11)3-4-20-7-5-19(2)6-8-20;1-11-13(14)9-12(10-15-11)3-4-17-7-5-16(2)6-8-17;1-3-7-4-8(10(11)12)6(2)9-5-7/h9-10H,3-8H2,1-2H3,(H4,15,16,18);9-10H,3-8,14H2,1-2H3;1,4-5H,2H3
InChIKeyBWQSSWLGAYFAMG-UHFFFAOYSA-N
MW672.88 g/mol
LogP2.13
Rot. Bonds8

About 5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine

5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine (PubChem CID 157485430) has the molecular formula C35H52N12O2 and a molecular weight of 672.88 g/mol. Its IUPAC name is 5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine.

Molecular Properties

Compound Name5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine
PubChem CID157485430
Molecular FormulaC35H52N12O2
Molecular Weight672.88 g/mol
Exact Mass672.43
IUPAC Name5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine
SMILESC#Cc1cnc(C)c([N+](=O)[O-])c1.Cc1ncc(CCN2CCN(C)CC2)cc1N.Cc1ncc(CCN2CCN(C)CC2)cc1N=C(N)N
InChIInChI=1S/C14H24N6.C13H22N4.C8H6N2O2/c1-11-13(18-14(15)16)9-12(10-17-11)3-4-20-7-5-19(2)6-8-20;1-11-13(14)9-12(10-15-11)3-4-17-7-5-16(2)6-8-17;1-3-7-4-8(10(11)12)6(2)9-5-7/h9-10H,3-8H2,1-2H3,(H4,15,16,18);9-10H,3-8,14H2,1-2H3;1,4-5H,2H3
InChIKeyBWQSSWLGAYFAMG-UHFFFAOYSA-N
XLogP2.13
TPSA185.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine?
The IUPAC name of 5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine (CID 157485430) is 5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine.
What is the SMILES notation for 5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine?
The canonical SMILES for 5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine is C#Cc1cnc(C)c([N+](=O)[O-])c1.Cc1ncc(CCN2CCN(C)CC2)cc1N.Cc1ncc(CCN2CCN(C)CC2)cc1N=C(N)N.
What is the InChIKey of 5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine?
The InChIKey is BWQSSWLGAYFAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6.C13H22N4.C8H6N2O2/c1-11-13(18-14(15)16)9-12(10-17-11)3-4-20-7-5-19(2)6-8-20;1-11-13(14)9-12(10-15-11)3-4-17-7-5-16(2)6-8-17;1-3-7-4-8(10(11)12)6(2)9-5-7/h9-10H,3-8H2,1-2H3,(H4,15,16,18);9-10H,3-8,14H2,1-2H3;1,4-5H,2H3.
What are the key properties of 5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine?
5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine has a molecular weight of 672.88 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methyl-3-nitropyridine;2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-amine;2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]guanidine is sourced from PubChem (CID 157485430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).