N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide

C19H29N5O2S — CID 178134587

IUPACN-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide
SMILESCCCCCC(=O)Nc1ncnc2c(CN3CC(O)C(CSC)C3)c[nH]c12
InChIInChI=1S/C19H29N5O2S/c1-3-4-5-6-16(26)23-19-18-17(21-12-22-19)13(7-20-18)8-24-9-14(11-27-2)15(25)10-24/h7,12,14-15,20,25H,3-6,8-11H2,1-2H3,(H,21,22,23,26)
InChIKeyRQKZVEYZSKZYIN-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.63
Rot. Bonds9

About N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide

N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide (PubChem CID 178134587) has the molecular formula C19H29N5O2S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide.

Molecular Properties

Compound NameN-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide
PubChem CID178134587
Molecular FormulaC19H29N5O2S
Molecular Weight391.54 g/mol
Exact Mass391.20
IUPAC NameN-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide
SMILESCCCCCC(=O)Nc1ncnc2c(CN3CC(O)C(CSC)C3)c[nH]c12
InChIInChI=1S/C19H29N5O2S/c1-3-4-5-6-16(26)23-19-18-17(21-12-22-19)13(7-20-18)8-24-9-14(11-27-2)15(25)10-24/h7,12,14-15,20,25H,3-6,8-11H2,1-2H3,(H,21,22,23,26)
InChIKeyRQKZVEYZSKZYIN-UHFFFAOYSA-N
XLogP2.63
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide
CID 178134584
(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-(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
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-pentylpyrrolidin-3-ol
CID 123651063
(3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
CID 155567171
7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 24799125
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
CID 10067695
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
3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione
CID 25016686
7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 137046318

Frequently Asked Questions

What is the IUPAC name of N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide?
The IUPAC name of N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide (CID 178134587) is N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide.
What is the SMILES notation for N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide?
The canonical SMILES for N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide is CCCCCC(=O)Nc1ncnc2c(CN3CC(O)C(CSC)C3)c[nH]c12.
What is the InChIKey of N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide?
The InChIKey is RQKZVEYZSKZYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S/c1-3-4-5-6-16(26)23-19-18-17(21-12-22-19)13(7-20-18)8-24-9-14(11-27-2)15(25)10-24/h7,12,14-15,20,25H,3-6,8-11H2,1-2H3,(H,21,22,23,26).
What are the key properties of N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide?
N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide has a molecular weight of 391.54 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide is sourced from PubChem (CID 178134587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).