[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone

C20H21N9O2 — CID 90168951

IUPAC[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIInChI=1S/C20H21N9O2/c1-3-29-18(13-6-21-12(2)22-7-13)27-16-17(23-10-24-19(16)29)26-14-4-5-28(8-14)20(30)15-9-31-11-25-15/h6-7,9-11,14H,3-5,8H2,1-2H3,(H,23,24,26)/t14-/m0/s1
InChIKeyPIGUHLRPVFFTQD-AWEZNQCLSA-N
MW419.45 g/mol
LogP1.93
Rot. Bonds5

About [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone

[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone (PubChem CID 90168951) has the molecular formula C20H21N9O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
PubChem CID90168951
Molecular FormulaC20H21N9O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIInChI=1S/C20H21N9O2/c1-3-29-18(13-6-21-12(2)22-7-13)27-16-17(23-10-24-19(16)29)26-14-4-5-28(8-14)20(30)15-9-31-11-25-15/h6-7,9-11,14H,3-5,8H2,1-2H3,(H,23,24,26)/t14-/m0/s1
InChIKeyPIGUHLRPVFFTQD-AWEZNQCLSA-N
XLogP1.93
TPSA127.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone (CID 90168951) is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
The InChIKey is PIGUHLRPVFFTQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N9O2/c1-3-29-18(13-6-21-12(2)22-7-13)27-16-17(23-10-24-19(16)29)26-14-4-5-28(8-14)20(30)15-9-31-11-25-15/h6-7,9-11,14H,3-5,8H2,1-2H3,(H,23,24,26)/t14-/m0/s1.
What are the key properties of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone has a molecular weight of 419.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 90168951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).