4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine

C24H36ClN9O — CID 87510087

IUPAC4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine
SMILESClc1nc2c(N3CCCC3)nc(N3CCNCC3)nc2nc1N1CCCC(CN2CCOCC2)C1
InChIInChI=1S/C24H36ClN9O/c25-20-23(34-9-3-4-18(17-34)16-31-12-14-35-15-13-31)28-21-19(27-20)22(32-7-1-2-8-32)30-24(29-21)33-10-5-26-6-11-33/h18,26H,1-17H2
InChIKeyAMXGLXLPBNVXAJ-UHFFFAOYSA-N
MW502.07 g/mol
LogP1.63
Rot. Bonds5

About 4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine

4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine (PubChem CID 87510087) has the molecular formula C24H36ClN9O and a molecular weight of 502.07 g/mol. Its IUPAC name is 4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine
PubChem CID87510087
Molecular FormulaC24H36ClN9O
Molecular Weight502.07 g/mol
Exact Mass501.27
IUPAC Name4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine
SMILESClc1nc2c(N3CCCC3)nc(N3CCNCC3)nc2nc1N1CCCC(CN2CCOCC2)C1
InChIInChI=1S/C24H36ClN9O/c25-20-23(34-9-3-4-18(17-34)16-31-12-14-35-15-13-31)28-21-19(27-20)22(32-7-1-2-8-32)30-24(29-21)33-10-5-26-6-11-33/h18,26H,1-17H2
InChIKeyAMXGLXLPBNVXAJ-UHFFFAOYSA-N
XLogP1.63
TPSA85.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.07
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine?
The IUPAC name of 4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine (CID 87510087) is 4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine is Clc1nc2c(N3CCCC3)nc(N3CCNCC3)nc2nc1N1CCCC(CN2CCOCC2)C1.
What is the InChIKey of 4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine?
The InChIKey is AMXGLXLPBNVXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN9O/c25-20-23(34-9-3-4-18(17-34)16-31-12-14-35-15-13-31)28-21-19(27-20)22(32-7-1-2-8-32)30-24(29-21)33-10-5-26-6-11-33/h18,26H,1-17H2.
What are the key properties of 4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine?
4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine has a molecular weight of 502.07 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(6-chloro-2-piperazin-1-yl-4-pyrrolidin-1-ylpteridin-7-yl)piperidin-3-yl]methyl]morpholine is sourced from PubChem (CID 87510087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).