6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine

C20H29ClN8 — CID 87510137

IUPAC6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine
SMILESC[C@H]1CCCCN1c1nc2nc(N3CCNCC3)nc(N3CCCC3)c2nc1Cl
InChIInChI=1S/C20H29ClN8/c1-14-6-2-3-11-29(14)19-16(21)23-15-17(24-19)25-20(28-12-7-22-8-13-28)26-18(15)27-9-4-5-10-27/h14,22H,2-13H2,1H3/t14-/m0/s1
InChIKeyQKRZGEJPSXQESG-AWEZNQCLSA-N
MW416.96 g/mol
LogP2.46
Rot. Bonds3

About 6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine

6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine (PubChem CID 87510137) has the molecular formula C20H29ClN8 and a molecular weight of 416.96 g/mol. Its IUPAC name is 6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine.

Molecular Properties

Compound Name6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine
PubChem CID87510137
Molecular FormulaC20H29ClN8
Molecular Weight416.96 g/mol
Exact Mass416.22
IUPAC Name6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine
SMILESC[C@H]1CCCCN1c1nc2nc(N3CCNCC3)nc(N3CCCC3)c2nc1Cl
InChIInChI=1S/C20H29ClN8/c1-14-6-2-3-11-29(14)19-16(21)23-15-17(24-19)25-20(28-12-7-22-8-13-28)26-18(15)27-9-4-5-10-27/h14,22H,2-13H2,1H3/t14-/m0/s1
InChIKeyQKRZGEJPSXQESG-AWEZNQCLSA-N
XLogP2.46
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine?
The IUPAC name of 6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine (CID 87510137) is 6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine.
What is the SMILES notation for 6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine?
The canonical SMILES for 6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine is C[C@H]1CCCCN1c1nc2nc(N3CCNCC3)nc(N3CCCC3)c2nc1Cl.
What is the InChIKey of 6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine?
The InChIKey is QKRZGEJPSXQESG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29ClN8/c1-14-6-2-3-11-29(14)19-16(21)23-15-17(24-19)25-20(28-12-7-22-8-13-28)26-18(15)27-9-4-5-10-27/h14,22H,2-13H2,1H3/t14-/m0/s1.
What are the key properties of 6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine?
6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine has a molecular weight of 416.96 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(2S)-2-methylpiperidin-1-yl]-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridine is sourced from PubChem (CID 87510137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).