5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one

C22H21N7O3 — CID 135129126

IUPAC5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCn1cc(-n2ccc3nc(Nc4ccc5c(c4)CNC5=O)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C22H21N7O3/c1-28-11-15(10-24-28)29-6-4-18-19(29)21(32-16-5-7-31-12-16)27-22(26-18)25-14-2-3-17-13(8-14)9-23-20(17)30/h2-4,6,8,10-11,16H,5,7,9,12H2,1H3,(H,23,30)(H,25,26,27)/t16-/m0/s1
InChIKeyZUCNPTCWLVODIV-INIZCTEOSA-N
MW431.46 g/mol
LogP2.31
Rot. Bonds5

About 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one

5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 135129126) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
PubChem CID135129126
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCn1cc(-n2ccc3nc(Nc4ccc5c(c4)CNC5=O)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C22H21N7O3/c1-28-11-15(10-24-28)29-6-4-18-19(29)21(32-16-5-7-31-12-16)27-22(26-18)25-14-2-3-17-13(8-14)9-23-20(17)30/h2-4,6,8,10-11,16H,5,7,9,12H2,1H3,(H,23,30)(H,25,26,27)/t16-/m0/s1
InChIKeyZUCNPTCWLVODIV-INIZCTEOSA-N
XLogP2.31
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one (CID 135129126) is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one is Cn1cc(-n2ccc3nc(Nc4ccc5c(c4)CNC5=O)nc(O[C@H]4CCOC4)c32)cn1.
What is the InChIKey of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is ZUCNPTCWLVODIV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-28-11-15(10-24-28)29-6-4-18-19(29)21(32-16-5-7-31-12-16)27-22(26-18)25-14-2-3-17-13(8-14)9-23-20(17)30/h2-4,6,8,10-11,16H,5,7,9,12H2,1H3,(H,23,30)(H,25,26,27)/t16-/m0/s1.
What are the key properties of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one?
5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 431.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 135129126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).