4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine

C21H30N4O — CID 57345909

IUPAC4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc2ccccn2)c1
InChIInChI=1S/C21H30N4O/c1-16-11-19(25-21(22)12-16)13-17-14-23-15-20(17)26-10-6-2-3-7-18-8-4-5-9-24-18/h4-5,8-9,11-12,17,20,23H,2-3,6-7,10,13-15H2,1H3,(H2,22,25)/t17-,20+/m1/s1
InChIKeyCSFKTRORRCGDRY-XLIONFOSSA-N
MW354.50 g/mol
LogP2.93
Rot. Bonds9

About 4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine

4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine (PubChem CID 57345909) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine
PubChem CID57345909
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc2ccccn2)c1
InChIInChI=1S/C21H30N4O/c1-16-11-19(25-21(22)12-16)13-17-14-23-15-20(17)26-10-6-2-3-7-18-8-4-5-9-24-18/h4-5,8-9,11-12,17,20,23H,2-3,6-7,10,13-15H2,1H3,(H2,22,25)/t17-,20+/m1/s1
InChIKeyCSFKTRORRCGDRY-XLIONFOSSA-N
XLogP2.93
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of 4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine (CID 57345909) is 4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for 4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine is Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc2ccccn2)c1.
What is the InChIKey of 4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The InChIKey is CSFKTRORRCGDRY-XLIONFOSSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16-11-19(25-21(22)12-16)13-17-14-23-15-20(17)26-10-6-2-3-7-18-8-4-5-9-24-18/h4-5,8-9,11-12,17,20,23H,2-3,6-7,10,13-15H2,1H3,(H2,22,25)/t17-,20+/m1/s1.
What are the key properties of 4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine?
4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine has a molecular weight of 354.50 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[(3R,4R)-4-(5-pyridin-2-ylpentoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 57345909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).