(3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

C23H23N7O4 — CID 170326688

IUPAC(3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCOc1cn(C)nc1Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)c2)n1
InChIInChI=1S/C23H23N7O4/c1-29-10-8-23(32,21(29)31)19-12-17(28-34-19)15-6-4-5-14(11-15)16-7-9-24-22(25-16)26-20-18(33-3)13-30(2)27-20/h4-7,9,11-13,32H,8,10H2,1-3H3,(H,24,25,26,27)/t23-/m1/s1
InChIKeyQXZLRBPYJVVISN-HSZRJFAPSA-N
MW461.48 g/mol
LogP2.33
Rot. Bonds6

About (3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

(3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 170326688) has the molecular formula C23H23N7O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID170326688
Molecular FormulaC23H23N7O4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name(3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCOc1cn(C)nc1Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)c2)n1
InChIInChI=1S/C23H23N7O4/c1-29-10-8-23(32,21(29)31)19-12-17(28-34-19)15-6-4-5-14(11-15)16-7-9-24-22(25-16)26-20-18(33-3)13-30(2)27-20/h4-7,9,11-13,32H,8,10H2,1-3H3,(H,24,25,26,27)/t23-/m1/s1
InChIKeyQXZLRBPYJVVISN-HSZRJFAPSA-N
XLogP2.33
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (CID 170326688) is (3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is COc1cn(C)nc1Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)c2)n1.
What is the InChIKey of (3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is QXZLRBPYJVVISN-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23N7O4/c1-29-10-8-23(32,21(29)31)19-12-17(28-34-19)15-6-4-5-14(11-15)16-7-9-24-22(25-16)26-20-18(33-3)13-30(2)27-20/h4-7,9,11-13,32H,8,10H2,1-3H3,(H,24,25,26,27)/t23-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
(3R)-3-hydroxy-3-[3-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 461.48 g/mol, XLogP of 2.33, 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-[3-[2-[(4-methoxy-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).