2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol

C21H31ClN8O — CID 24769102

IUPAC2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CCCN1c1nc2nc(N3CCNCC3)nc(N3CCCC3)c2nc1Cl
InChIInChI=1S/C21H31ClN8O/c1-21(2,31)14-6-5-11-30(14)19-16(22)24-15-17(25-19)26-20(29-12-7-23-8-13-29)27-18(15)28-9-3-4-10-28/h14,23,31H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyWEUXEKALHMRRHE-CQSZACIVSA-N
MW446.99 g/mol
LogP1.82
Rot. Bonds4

About 2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol

2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol (PubChem CID 24769102) has the molecular formula C21H31ClN8O and a molecular weight of 446.99 g/mol. Its IUPAC name is 2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol
PubChem CID24769102
Molecular FormulaC21H31ClN8O
Molecular Weight446.99 g/mol
Exact Mass446.23
IUPAC Name2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CCCN1c1nc2nc(N3CCNCC3)nc(N3CCCC3)c2nc1Cl
InChIInChI=1S/C21H31ClN8O/c1-21(2,31)14-6-5-11-30(14)19-16(22)24-15-17(25-19)26-20(29-12-7-23-8-13-29)27-18(15)28-9-3-4-10-28/h14,23,31H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyWEUXEKALHMRRHE-CQSZACIVSA-N
XLogP1.82
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol (CID 24769102) is 2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol is CC(C)(O)[C@H]1CCCN1c1nc2nc(N3CCNCC3)nc(N3CCCC3)c2nc1Cl.
What is the InChIKey of 2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol?
The InChIKey is WEUXEKALHMRRHE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H31ClN8O/c1-21(2,31)14-6-5-11-30(14)19-16(22)24-15-17(25-19)26-20(29-12-7-23-8-13-29)27-18(15)28-9-3-4-10-28/h14,23,31H,3-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol?
2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol has a molecular weight of 446.99 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 24769102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).