2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide

C20H31N5O2S — CID 178134584

IUPAC2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide
SMILESCCSCC1CN(Cc2c[nH]c3c(NC(=O)C(CC)CC)ncnc23)CC1O
InChIInChI=1S/C20H31N5O2S/c1-4-13(5-2)20(27)24-19-18-17(22-12-23-19)14(7-21-18)8-25-9-15(11-28-6-3)16(26)10-25/h7,12-13,15-16,21,26H,4-6,8-11H2,1-3H3,(H,22,23,24,27)
InChIKeyKOWDDOHLRUVTBU-UHFFFAOYSA-N
MW405.57 g/mol
LogP2.88
Rot. Bonds9

About 2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide

2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide (PubChem CID 178134584) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide
PubChem CID178134584
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC Name2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide
SMILESCCSCC1CN(Cc2c[nH]c3c(NC(=O)C(CC)CC)ncnc23)CC1O
InChIInChI=1S/C20H31N5O2S/c1-4-13(5-2)20(27)24-19-18-17(22-12-23-19)14(7-21-18)8-25-9-15(11-28-6-3)16(26)10-25/h7,12-13,15-16,21,26H,4-6,8-11H2,1-3H3,(H,22,23,24,27)
InChIKeyKOWDDOHLRUVTBU-UHFFFAOYSA-N
XLogP2.88
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide
CID 178134587
(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
CID 73213610
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
CID 72829752
(4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol
CID 147240131
(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol
CID 73213975
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
CID 10067695
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-pentylpyrrolidin-3-ol
CID 123651063
butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135964448
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol
CID 123905548
7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 24799125
N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide
CID 169076752
7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600937

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide?
The IUPAC name of 2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide (CID 178134584) is 2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide.
What is the SMILES notation for 2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide?
The canonical SMILES for 2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide is CCSCC1CN(Cc2c[nH]c3c(NC(=O)C(CC)CC)ncnc23)CC1O.
What is the InChIKey of 2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide?
The InChIKey is KOWDDOHLRUVTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-4-13(5-2)20(27)24-19-18-17(22-12-23-19)14(7-21-18)8-25-9-15(11-28-6-3)16(26)10-25/h7,12-13,15-16,21,26H,4-6,8-11H2,1-3H3,(H,22,23,24,27).
What are the key properties of 2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide?
2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide has a molecular weight of 405.57 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide is sourced from PubChem (CID 178134584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).