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

C21H30ClN5 — CID 52946780

IUPAC6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
SMILESCl.Nc1cccc(C[C@H]2CNC[C@@H]2N[C@H]2CCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C21H29N5.ClH/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);1H/t17-,19-,20-;/m0./s1
InChIKeyKDPYITIHLYLQOQ-QEXYDYNRSA-N
MW387.96 g/mol
LogP2.08
Rot. Bonds6

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

6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride (PubChem CID 52946780) has the molecular formula C21H30ClN5 and a molecular weight of 387.96 g/mol. Its IUPAC name is 6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride.

Molecular Properties

Compound Name6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
PubChem CID52946780
Molecular FormulaC21H30ClN5
Molecular Weight387.96 g/mol
Exact Mass387.22
IUPAC Name6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
SMILESCl.Nc1cccc(C[C@H]2CNC[C@@H]2N[C@H]2CCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C21H29N5.ClH/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);1H/t17-,19-,20-;/m0./s1
InChIKeyKDPYITIHLYLQOQ-QEXYDYNRSA-N
XLogP2.08
TPSA66.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride with MolForge

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Related Compounds

6-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 25209849
6-[[4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 25209851
6-[(1-benzylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 143653645
tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
CID 25208112
6-[[4-[(3-phenylpropylamino)methyl]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 163610803
4-N-(1-benzylpyrrolidin-3-yl)-2-methylpyrimidine-4,6-diamine
CID 130559123
[2-[(1-benzylpyrrolidin-3-yl)amino]cyclopentyl]methanol
CID 103709861
1-benzyl-N-(4-methylcyclohexyl)pyrrolidin-3-amine
CID 43085353
1-benzyl-N-(2,6-dichlorophenyl)pyrrolidin-3-amine
CID 65469717
N-(1-benzylpyrrolidin-3-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752309
1-benzyl-N-(2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-amine
CID 61308788
1-benzyl-N-(1-bicyclo[1.1.1]pentanyl)pyrrolidin-3-amine
CID 167503574

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride?
The IUPAC name of 6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride (CID 52946780) is 6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride.
What is the SMILES notation for 6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride?
The canonical SMILES for 6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride is Cl.Nc1cccc(C[C@H]2CNC[C@@H]2N[C@H]2CCN(Cc3ccccc3)C2)n1.
What is the InChIKey of 6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride?
The InChIKey is KDPYITIHLYLQOQ-QEXYDYNRSA-N. The full InChI is InChI=1S/C21H29N5.ClH/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);1H/t17-,19-,20-;/m0./s1.
What are the key properties of 6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride?
6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride has a molecular weight of 387.96 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride is sourced from PubChem (CID 52946780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).