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

C23H23N7O3 — CID 135129124

IUPAC2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one
SMILESCN1Cc2cc(Nc3nc(O[C@H]4CCOC4)c4c(ccn4-c4cnn(C)c4)n3)ccc2C1=O
InChIInChI=1S/C23H23N7O3/c1-28-11-14-9-15(3-4-18(14)22(28)31)25-23-26-19-5-7-30(16-10-24-29(2)12-16)20(19)21(27-23)33-17-6-8-32-13-17/h3-5,7,9-10,12,17H,6,8,11,13H2,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyZOSGRKVUSWPIHQ-KRWDZBQOSA-N
MW445.48 g/mol
LogP2.65
Rot. Bonds5

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

2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one (PubChem CID 135129124) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one
PubChem CID135129124
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one
SMILESCN1Cc2cc(Nc3nc(O[C@H]4CCOC4)c4c(ccn4-c4cnn(C)c4)n3)ccc2C1=O
InChIInChI=1S/C23H23N7O3/c1-28-11-14-9-15(3-4-18(14)22(28)31)25-23-26-19-5-7-30(16-10-24-29(2)12-16)20(19)21(27-23)33-17-6-8-32-13-17/h3-5,7,9-10,12,17H,6,8,11,13H2,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyZOSGRKVUSWPIHQ-KRWDZBQOSA-N
XLogP2.65
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one?
The IUPAC name of 2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one (CID 135129124) is 2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one is CN1Cc2cc(Nc3nc(O[C@H]4CCOC4)c4c(ccn4-c4cnn(C)c4)n3)ccc2C1=O.
What is the InChIKey of 2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one?
The InChIKey is ZOSGRKVUSWPIHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-28-11-14-9-15(3-4-18(14)22(28)31)25-23-26-19-5-7-30(16-10-24-29(2)12-16)20(19)21(27-23)33-17-6-8-32-13-17/h3-5,7,9-10,12,17H,6,8,11,13H2,1-2H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of 2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one?
2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one has a molecular weight of 445.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one is sourced from PubChem (CID 135129124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).