6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine

C21H29N5 — CID 44570758

IUPAC6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESNc1cccc(C[C@H]2CNC[C@H]2N[C@H]2CCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C21H29N5/c22-21-8-4-7-18(25-21)11-17-12-23-13-20(17)24-19-9-10-26(15-19)14-16-5-2-1-3-6-16/h1-8,17,19-20,23-24H,9-15H2,(H2,22,25)/t17-,19-,20+/m0/s1
InChIKeyLRHACORCDMSTKJ-YSIASYRMSA-N
MW351.50 g/mol
LogP1.66
Rot. Bonds6

About 6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine

6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine (PubChem CID 44570758) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine
PubChem CID44570758
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESNc1cccc(C[C@H]2CNC[C@H]2N[C@H]2CCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C21H29N5/c22-21-8-4-7-18(25-21)11-17-12-23-13-20(17)24-19-9-10-26(15-19)14-16-5-2-1-3-6-16/h1-8,17,19-20,23-24H,9-15H2,(H2,22,25)/t17-,19-,20+/m0/s1
InChIKeyLRHACORCDMSTKJ-YSIASYRMSA-N
XLogP1.66
TPSA66.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine (CID 44570758) is 6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine is Nc1cccc(C[C@H]2CNC[C@H]2N[C@H]2CCN(Cc3ccccc3)C2)n1.
What is the InChIKey of 6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The InChIKey is LRHACORCDMSTKJ-YSIASYRMSA-N. The full InChI is InChI=1S/C21H29N5/c22-21-8-4-7-18(25-21)11-17-12-23-13-20(17)24-19-9-10-26(15-19)14-16-5-2-1-3-6-16/h1-8,17,19-20,23-24H,9-15H2,(H2,22,25)/t17-,19-,20+/m0/s1.
What are the key properties of 6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine?
6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine has a molecular weight of 351.50 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4S)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 44570758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).