8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine

C24H25N9O2 — CID 90157930

IUPAC8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine
SMILESCCn1ncc(-c2nc3c(OC4CCN(c5nccc(-c6ccco6)n5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H25N9O2/c1-4-33-15(2)17(12-28-33)21-30-20-22(31(21)3)26-14-27-23(20)35-16-8-10-32(13-16)24-25-9-7-18(29-24)19-6-5-11-34-19/h5-7,9,11-12,14,16H,4,8,10,13H2,1-3H3
InChIKeyKGKUWEHPOFCBIP-UHFFFAOYSA-N
MW471.53 g/mol
LogP3.26
Rot. Bonds6

About 8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine

8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine (PubChem CID 90157930) has the molecular formula C24H25N9O2 and a molecular weight of 471.53 g/mol. Its IUPAC name is 8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine.

Molecular Properties

Compound Name8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine
PubChem CID90157930
Molecular FormulaC24H25N9O2
Molecular Weight471.53 g/mol
Exact Mass471.21
IUPAC Name8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine
SMILESCCn1ncc(-c2nc3c(OC4CCN(c5nccc(-c6ccco6)n5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H25N9O2/c1-4-33-15(2)17(12-28-33)21-30-20-22(31(21)3)26-14-27-23(20)35-16-8-10-32(13-16)24-25-9-7-18(29-24)19-6-5-11-34-19/h5-7,9,11-12,14,16H,4,8,10,13H2,1-3H3
InChIKeyKGKUWEHPOFCBIP-UHFFFAOYSA-N
XLogP3.26
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine?
The IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine (CID 90157930) is 8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine.
What is the SMILES notation for 8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine?
The canonical SMILES for 8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine is CCn1ncc(-c2nc3c(OC4CCN(c5nccc(-c6ccco6)n5)C4)ncnc3n2C)c1C.
What is the InChIKey of 8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine?
The InChIKey is KGKUWEHPOFCBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O2/c1-4-33-15(2)17(12-28-33)21-30-20-22(31(21)3)26-14-27-23(20)35-16-8-10-32(13-16)24-25-9-7-18(29-24)19-6-5-11-34-19/h5-7,9,11-12,14,16H,4,8,10,13H2,1-3H3.
What are the key properties of 8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine?
8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine has a molecular weight of 471.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethyl-5-methylpyrazol-4-yl)-6-[1-[4-(furan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]oxy-9-methylpurine is sourced from PubChem (CID 90157930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).