[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone

C28H33N9O2 — CID 68750986

IUPAC[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESCOc1cc(N2CCN(C(=O)c3ccccn3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H33N9O2/c1-39-23-17-20(36-13-15-37(16-14-36)27(38)22-9-5-6-12-29-22)10-11-21(23)33-28-34-25-24(30-18-31-25)26(35-28)32-19-7-3-2-4-8-19/h5-6,9-12,17-19H,2-4,7-8,13-16H2,1H3,(H3,30,31,32,33,34,35)
InChIKeyXZELASLITFXWTA-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.21
Rot. Bonds7

About [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone

[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 68750986) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID68750986
Molecular FormulaC28H33N9O2
Molecular Weight527.63 g/mol
Exact Mass527.28
IUPAC Name[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESCOc1cc(N2CCN(C(=O)c3ccccn3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H33N9O2/c1-39-23-17-20(36-13-15-37(16-14-36)27(38)22-9-5-6-12-29-22)10-11-21(23)33-28-34-25-24(30-18-31-25)26(35-28)32-19-7-3-2-4-8-19/h5-6,9-12,17-19H,2-4,7-8,13-16H2,1H3,(H3,30,31,32,33,34,35)
InChIKeyXZELASLITFXWTA-UHFFFAOYSA-N
XLogP4.21
TPSA124.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone (CID 68750986) is [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone is COc1cc(N2CCN(C(=O)c3ccccn3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is XZELASLITFXWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-39-23-17-20(36-13-15-37(16-14-36)27(38)22-9-5-6-12-29-22)10-11-21(23)33-28-34-25-24(30-18-31-25)26(35-28)32-19-7-3-2-4-8-19/h5-6,9-12,17-19H,2-4,7-8,13-16H2,1H3,(H3,30,31,32,33,34,35).
What are the key properties of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone?
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 527.63 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 68750986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).