[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

C23H29N9O2 — CID 90166430

IUPAC[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cnn(C(C)C)c5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H29N9O2/c1-6-31-15(4)18(10-27-31)20-28-19-21(29(20)5)24-13-25-22(19)34-17-7-8-30(12-17)23(33)16-9-26-32(11-16)14(2)3/h9-11,13-14,17H,6-8,12H2,1-5H3/t17-/m0/s1
InChIKeyKTQXXXUQNXACHX-KRWDZBQOSA-N
MW463.55 g/mol
LogP2.63
Rot. Bonds6

About [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 90166430) has the molecular formula C23H29N9O2 and a molecular weight of 463.55 g/mol. Its IUPAC name is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID90166430
Molecular FormulaC23H29N9O2
Molecular Weight463.55 g/mol
Exact Mass463.24
IUPAC Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cnn(C(C)C)c5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H29N9O2/c1-6-31-15(4)18(10-27-31)20-28-19-21(29(20)5)24-13-25-22(19)34-17-7-8-30(12-17)23(33)16-9-26-32(11-16)14(2)3/h9-11,13-14,17H,6-8,12H2,1-5H3/t17-/m0/s1
InChIKeyKTQXXXUQNXACHX-KRWDZBQOSA-N
XLogP2.63
TPSA108.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (CID 90166430) is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cnn(C(C)C)c5)C4)ncnc3n2C)c1C.
What is the InChIKey of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is KTQXXXUQNXACHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N9O2/c1-6-31-15(4)18(10-27-31)20-28-19-21(29(20)5)24-13-25-22(19)34-17-7-8-30(12-17)23(33)16-9-26-32(11-16)14(2)3/h9-11,13-14,17H,6-8,12H2,1-5H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 463.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 90166430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).