N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine

C25H30N6O — CID 164857738

IUPACN-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine
SMILESCCc1cc(C#CCNc2ccccn2)cnc1-c1cn(C[C@H]2CCCCOCC2)nn1
InChIInChI=1S/C25H30N6O/c1-2-22-16-21(9-7-13-27-24-10-3-5-12-26-24)17-28-25(22)23-19-31(30-29-23)18-20-8-4-6-14-32-15-11-20/h3,5,10,12,16-17,19-20H,2,4,6,8,11,13-15,18H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyLKMIJIMQUWKOOM-FQEVSTJZSA-N
MW430.56 g/mol
LogP3.97
Rot. Bonds6

About N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine

N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine (PubChem CID 164857738) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine
PubChem CID164857738
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC NameN-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine
SMILESCCc1cc(C#CCNc2ccccn2)cnc1-c1cn(C[C@H]2CCCCOCC2)nn1
InChIInChI=1S/C25H30N6O/c1-2-22-16-21(9-7-13-27-24-10-3-5-12-26-24)17-28-25(22)23-19-31(30-29-23)18-20-8-4-6-14-32-15-11-20/h3,5,10,12,16-17,19-20H,2,4,6,8,11,13-15,18H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyLKMIJIMQUWKOOM-FQEVSTJZSA-N
XLogP3.97
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine?
The IUPAC name of N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine (CID 164857738) is N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine.
What is the SMILES notation for N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine?
The canonical SMILES for N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine is CCc1cc(C#CCNc2ccccn2)cnc1-c1cn(C[C@H]2CCCCOCC2)nn1.
What is the InChIKey of N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine?
The InChIKey is LKMIJIMQUWKOOM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N6O/c1-2-22-16-21(9-7-13-27-24-10-3-5-12-26-24)17-28-25(22)23-19-31(30-29-23)18-20-8-4-6-14-32-15-11-20/h3,5,10,12,16-17,19-20H,2,4,6,8,11,13-15,18H2,1H3,(H,26,27)/t20-/m0/s1.
What are the key properties of N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine?
N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine has a molecular weight of 430.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-ethyl-6-[1-[[(4S)-oxocan-4-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]pyridin-2-amine is sourced from PubChem (CID 164857738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).