(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one

C22H24N10O2 — CID 170326312

IUPAC(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
SMILESC[C@@H](Nc1nccc(-c2cccc(-n3cc([C@]4(O)CCN(C)C4=O)nn3)n2)n1)c1cnn(C)c1
InChIInChI=1S/C22H24N10O2/c1-14(15-11-24-31(3)12-15)25-21-23-9-7-17(27-21)16-5-4-6-19(26-16)32-13-18(28-29-32)22(34)8-10-30(2)20(22)33/h4-7,9,11-14,34H,8,10H2,1-3H3,(H,23,25,27)/t14-,22-/m1/s1
InChIKeyCDUOLHQRUPXVBX-JLCFBVMHSA-N
MW460.50 g/mol
LogP1.08
Rot. Bonds6

About (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one (PubChem CID 170326312) has the molecular formula C22H24N10O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
PubChem CID170326312
Molecular FormulaC22H24N10O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
SMILESC[C@@H](Nc1nccc(-c2cccc(-n3cc([C@]4(O)CCN(C)C4=O)nn3)n2)n1)c1cnn(C)c1
InChIInChI=1S/C22H24N10O2/c1-14(15-11-24-31(3)12-15)25-21-23-9-7-17(27-21)16-5-4-6-19(26-16)32-13-18(28-29-32)22(34)8-10-30(2)20(22)33/h4-7,9,11-14,34H,8,10H2,1-3H3,(H,23,25,27)/t14-,22-/m1/s1
InChIKeyCDUOLHQRUPXVBX-JLCFBVMHSA-N
XLogP1.08
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one (CID 170326312) is (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one is C[C@@H](Nc1nccc(-c2cccc(-n3cc([C@]4(O)CCN(C)C4=O)nn3)n2)n1)c1cnn(C)c1.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The InChIKey is CDUOLHQRUPXVBX-JLCFBVMHSA-N. The full InChI is InChI=1S/C22H24N10O2/c1-14(15-11-24-31(3)12-15)25-21-23-9-7-17(27-21)16-5-4-6-19(26-16)32-13-18(28-29-32)22(34)8-10-30(2)20(22)33/h4-7,9,11-14,34H,8,10H2,1-3H3,(H,23,25,27)/t14-,22-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one has a molecular weight of 460.50 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 170326312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).