(3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

C22H24N6O5 — CID 177263102

IUPAC(3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCO[C@@H]1COC[C@H]1Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)n2)n1
InChIInChI=1S/C22H24N6O5/c1-28-9-7-22(30,20(28)29)19-10-16(27-33-19)14-5-3-4-13(24-14)15-6-8-23-21(25-15)26-17-11-32-12-18(17)31-2/h3-6,8,10,17-18,30H,7,9,11-12H2,1-2H3,(H,23,25,26)/t17-,18-,22-/m1/s1
InChIKeyTWFQUHVLQOZZCI-JBYIUTFZSA-N
MW452.47 g/mol
LogP1.07
Rot. Bonds6

About (3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

(3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 177263102) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID177263102
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name(3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCO[C@@H]1COC[C@H]1Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)n2)n1
InChIInChI=1S/C22H24N6O5/c1-28-9-7-22(30,20(28)29)19-10-16(27-33-19)14-5-3-4-13(24-14)15-6-8-23-21(25-15)26-17-11-32-12-18(17)31-2/h3-6,8,10,17-18,30H,7,9,11-12H2,1-2H3,(H,23,25,26)/t17-,18-,22-/m1/s1
InChIKeyTWFQUHVLQOZZCI-JBYIUTFZSA-N
XLogP1.07
TPSA135.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (CID 177263102) is (3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is CO[C@@H]1COC[C@H]1Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)n2)n1.
What is the InChIKey of (3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is TWFQUHVLQOZZCI-JBYIUTFZSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-28-9-7-22(30,20(28)29)19-10-16(27-33-19)14-5-3-4-13(24-14)15-6-8-23-21(25-15)26-17-11-32-12-18(17)31-2/h3-6,8,10,17-18,30H,7,9,11-12H2,1-2H3,(H,23,25,26)/t17-,18-,22-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
(3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 452.47 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[3-[6-[2-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 177263102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).