N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H28N6O4 — CID 137367179

IUPACN-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1N1CCOCC1)C(=O)N(CC1CCOCC1)C2)c1cnn2cccnc12
InChIInChI=1S/C25H28N6O4/c32-24(20-14-27-31-5-1-4-26-23(20)31)28-21-12-18-16-30(15-17-2-8-34-9-3-17)25(33)19(18)13-22(21)29-6-10-35-11-7-29/h1,4-5,12-14,17H,2-3,6-11,15-16H2,(H,28,32)
InChIKeyMGMKNRIQBNDXSU-UHFFFAOYSA-N
MW476.54 g/mol
LogP2.20
Rot. Bonds5

About N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137367179) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137367179
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC NameN-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1N1CCOCC1)C(=O)N(CC1CCOCC1)C2)c1cnn2cccnc12
InChIInChI=1S/C25H28N6O4/c32-24(20-14-27-31-5-1-4-26-23(20)31)28-21-12-18-16-30(15-17-2-8-34-9-3-17)25(33)19(18)13-22(21)29-6-10-35-11-7-29/h1,4-5,12-14,17H,2-3,6-11,15-16H2,(H,28,32)
InChIKeyMGMKNRIQBNDXSU-UHFFFAOYSA-N
XLogP2.20
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(R)-N-(2-(2-Fluoro-3-hydroxy-3-methylbutyl)-6-morpholino-1-oxoisoindolin-5-YL)pyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 129284334
GSK-3|A inhibitor 13
CID 134551592
(6~{r})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480563
(6~{s})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480564
N-ethyl-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44449982
US9555022, Example 02.29
CID 54770142
N-(2-methyl-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284195
N-[2-(3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298165
N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298210
N-[2-(3-methoxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298213
US10774086, Example 17
CID 134551553
US10774086, Example 13
CID 134551589

Frequently Asked Questions

What is the IUPAC name of N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137367179) is N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc2c(cc1N1CCOCC1)C(=O)N(CC1CCOCC1)C2)c1cnn2cccnc12.
What is the InChIKey of N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MGMKNRIQBNDXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c32-24(20-14-27-31-5-1-4-26-23(20)31)28-21-12-18-16-30(15-17-2-8-34-9-3-17)25(33)19(18)13-22(21)29-6-10-35-11-7-29/h1,4-5,12-14,17H,2-3,6-11,15-16H2,(H,28,32).
What are the key properties of N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-morpholin-4-yl-2-(oxan-4-ylmethyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137367179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).