1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol

C21H31ClN8O — CID 87510152

IUPAC1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol
SMILESOC1(CNc2nc3nc(N4CCNCC4)nc(N4CCCC4)c3nc2Cl)CCCCC1
InChIInChI=1S/C21H31ClN8O/c22-16-18(24-14-21(31)6-2-1-3-7-21)26-17-15(25-16)19(29-10-4-5-11-29)28-20(27-17)30-12-8-23-9-13-30/h23,31H,1-14H2,(H,24,26,27,28)
InChIKeyIBIKHJUMGMTCNF-UHFFFAOYSA-N
MW446.99 g/mol
LogP2.19
Rot. Bonds5

About 1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol

1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 87510152) has the molecular formula C21H31ClN8O and a molecular weight of 446.99 g/mol. Its IUPAC name is 1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol
PubChem CID87510152
Molecular FormulaC21H31ClN8O
Molecular Weight446.99 g/mol
Exact Mass446.23
IUPAC Name1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol
SMILESOC1(CNc2nc3nc(N4CCNCC4)nc(N4CCCC4)c3nc2Cl)CCCCC1
InChIInChI=1S/C21H31ClN8O/c22-16-18(24-14-21(31)6-2-1-3-7-21)26-17-15(25-16)19(29-10-4-5-11-29)28-20(27-17)30-12-8-23-9-13-30/h23,31H,1-14H2,(H,24,26,27,28)
InChIKeyIBIKHJUMGMTCNF-UHFFFAOYSA-N
XLogP2.19
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol (CID 87510152) is 1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol is OC1(CNc2nc3nc(N4CCNCC4)nc(N4CCCC4)c3nc2Cl)CCCCC1.
What is the InChIKey of 1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is IBIKHJUMGMTCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN8O/c22-16-18(24-14-21(31)6-2-1-3-7-21)26-17-15(25-16)19(29-10-4-5-11-29)28-20(27-17)30-12-8-23-9-13-30/h23,31H,1-14H2,(H,24,26,27,28).
What are the key properties of 1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol?
1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 446.99 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 87510152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).