4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C18H27N5O2 — CID 177203300

IUPAC4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCCCCC3)n1)C(=O)NC2
InChIInChI=1S/C18H27N5O2/c1-22-8-6-7-13(22)12-25-18-20-14-11-19-17(24)15(14)16(21-18)23-9-4-2-3-5-10-23/h13H,2-12H2,1H3,(H,19,24)/t13-/m0/s1
InChIKeyIVWKRQSHOAHOAB-ZDUSSCGKSA-N
MW345.45 g/mol
LogP1.57
Rot. Bonds4

About 4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 177203300) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID177203300
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCCCCC3)n1)C(=O)NC2
InChIInChI=1S/C18H27N5O2/c1-22-8-6-7-13(22)12-25-18-20-14-11-19-17(24)15(14)16(21-18)23-9-4-2-3-5-10-23/h13H,2-12H2,1H3,(H,19,24)/t13-/m0/s1
InChIKeyIVWKRQSHOAHOAB-ZDUSSCGKSA-N
XLogP1.57
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 158803429
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 171650738
2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperidin-1-yl-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 177203260
4-(azepan-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 177203333
4-(azepan-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 177203358
2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499960
2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499979
4-[2-(methoxymethyl)pyrrolidin-1-yl]-2-morpholin-4-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57500075
2-chloro-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57500156
4-[2-(methoxymethyl)pyrrolidin-1-yl]-2-morpholin-4-yl-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 68724733
(R)-2-chloro-4-(2-(ethoxymethyl)pyrrolidin-1-yl)-6-isopropyl-5H-pyrrolo[3,4-d]pyrimidin-7(6H)-one
CID 86629512
2-(Methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 122462394

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 177203300) is 4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CN1CCC[C@H]1COc1nc2c(c(N3CCCCCC3)n1)C(=O)NC2.
What is the InChIKey of 4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is IVWKRQSHOAHOAB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-22-8-6-7-13(22)12-25-18-20-14-11-19-17(24)15(14)16(21-18)23-9-4-2-3-5-10-23/h13H,2-12H2,1H3,(H,19,24)/t13-/m0/s1.
What are the key properties of 4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 345.45 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 177203300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).