N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide

C25H30N8O3 — CID 91198986

IUPACN-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
SMILESCCC(=O)NC1CCN(c2nc(NCc3nc(-c4ccccc4)no3)c3c(n2)C(=O)N(C(C)C)C3)C1
InChIInChI=1S/C25H30N8O3/c1-4-19(34)27-17-10-11-32(13-17)25-29-21-18(14-33(15(2)3)24(21)35)23(30-25)26-12-20-28-22(31-36-20)16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3,(H,27,34)(H,26,29,30)
InChIKeyPIFJGTAMKQYMEH-UHFFFAOYSA-N
MW490.57 g/mol
LogP2.61
Rot. Bonds8

About N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide

N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide (PubChem CID 91198986) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
PubChem CID91198986
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC NameN-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
SMILESCCC(=O)NC1CCN(c2nc(NCc3nc(-c4ccccc4)no3)c3c(n2)C(=O)N(C(C)C)C3)C1
InChIInChI=1S/C25H30N8O3/c1-4-19(34)27-17-10-11-32(13-17)25-29-21-18(14-33(15(2)3)24(21)35)23(30-25)26-12-20-28-22(31-36-20)16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3,(H,27,34)(H,26,29,30)
InChIKeyPIFJGTAMKQYMEH-UHFFFAOYSA-N
XLogP2.61
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide with MolForge

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Related Compounds

N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
CID 91559040
2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431880
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 55705568
ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]piperidine-1-carboxylate
CID 31369329
2-(4-acetylpiperazin-1-yl)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499956
1-(6-methylpyridazin-3-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 121119074
2-methyl-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]propanamide
CID 133482694
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 24611954
1-[2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]piperidin-4-ol
CID 47064274
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 70725512
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499965
N-[(2R)-butan-2-yl]-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762142

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
The IUPAC name of N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide (CID 91198986) is N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide is CCC(=O)NC1CCN(c2nc(NCc3nc(-c4ccccc4)no3)c3c(n2)C(=O)N(C(C)C)C3)C1.
What is the InChIKey of N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
The InChIKey is PIFJGTAMKQYMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-4-19(34)27-17-10-11-32(13-17)25-29-21-18(14-33(15(2)3)24(21)35)23(30-25)26-12-20-28-22(31-36-20)16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3,(H,27,34)(H,26,29,30).
What are the key properties of N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide has a molecular weight of 490.57 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-oxo-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 91198986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).