[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone

C21H25N5O2 — CID 134410721

IUPAC[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone
SMILESCc1nc2c(c(N3CCC3)n1)CN(C(=O)N1CCC(Oc3ccccc3)C1)C2
InChIInChI=1S/C21H25N5O2/c1-15-22-19-14-26(13-18(19)20(23-15)24-9-5-10-24)21(27)25-11-8-17(12-25)28-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3
InChIKeyXNUNKCWSDLDFQJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.58
Rot. Bonds3

About [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone

[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone (PubChem CID 134410721) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone
PubChem CID134410721
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone
SMILESCc1nc2c(c(N3CCC3)n1)CN(C(=O)N1CCC(Oc3ccccc3)C1)C2
InChIInChI=1S/C21H25N5O2/c1-15-22-19-14-26(13-18(19)20(23-15)24-9-5-10-24)21(27)25-11-8-17(12-25)28-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3
InChIKeyXNUNKCWSDLDFQJ-UHFFFAOYSA-N
XLogP2.58
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
CID 134410704
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpyrazol-4-yl)methanone
CID 134410819
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-pyrimidin-4-ylpyrrolidin-3-yl)methanone
CID 177061324
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone
CID 177061379
(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone
CID 126446397
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(4-phenylphenyl)methanone
CID 7264631
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3,3-difluorocyclopentyl)methanone
CID 134410698
1-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-phenylethanone
CID 42786598
methyl 3-phenoxypiperidine-1-carboxylate
CID 110605413
ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 177061307
2-methyl-4-(3-pyridin-4-yloxypyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
CID 133472466

Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone (CID 134410721) is [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone is Cc1nc2c(c(N3CCC3)n1)CN(C(=O)N1CCC(Oc3ccccc3)C1)C2.
What is the InChIKey of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone?
The InChIKey is XNUNKCWSDLDFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-15-22-19-14-26(13-18(19)20(23-15)24-9-5-10-24)21(27)25-11-8-17(12-25)28-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3.
What are the key properties of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone?
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone has a molecular weight of 379.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 134410721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).