[1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol

C22H29N7O — CID 117094465

IUPAC[1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1nc(NC2CCN(Cc3ccccc3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C22H29N7O/c30-14-18-7-4-10-29(18)22-26-20-19(23-15-24-20)21(27-22)25-17-8-11-28(12-9-17)13-16-5-2-1-3-6-16/h1-3,5-6,15,17-18,30H,4,7-14H2,(H2,23,24,25,26,27)
InChIKeyUQYHDHMCMRHGJV-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.39
Rot. Bonds6

About [1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol

[1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 117094465) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is [1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID117094465
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name[1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1nc(NC2CCN(Cc3ccccc3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C22H29N7O/c30-14-18-7-4-10-29(18)22-26-20-19(23-15-24-20)21(27-22)25-17-8-11-28(12-9-17)13-16-5-2-1-3-6-16/h1-3,5-6,15,17-18,30H,4,7-14H2,(H2,23,24,25,26,27)
InChIKeyUQYHDHMCMRHGJV-UHFFFAOYSA-N
XLogP2.39
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol (CID 117094465) is [1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol is OCC1CCCN1c1nc(NC2CCN(Cc3ccccc3)CC2)c2[nH]cnc2n1.
What is the InChIKey of [1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is UQYHDHMCMRHGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c30-14-18-7-4-10-29(18)22-26-20-19(23-15-24-20)21(27-22)25-17-8-11-28(12-9-17)13-16-5-2-1-3-6-16/h1-3,5-6,15,17-18,30H,4,7-14H2,(H2,23,24,25,26,27).
What are the key properties of [1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol?
[1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 407.52 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(1-benzylpiperidin-4-yl)amino]-7H-purin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 117094465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).