5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine

C18H20ClN5O — CID 175219968

IUPAC5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(CN2CCC2)ccc1Cn1ccc2nc(N)nc(Cl)c21
InChIInChI=1S/C18H20ClN5O/c1-25-15-9-12(10-23-6-2-7-23)3-4-13(15)11-24-8-5-14-16(24)17(19)22-18(20)21-14/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,20,21,22)
InChIKeyULJRMTBJJXITLO-UHFFFAOYSA-N
MW357.85 g/mol
LogP2.93
Rot. Bonds5

About 5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine

5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 175219968) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID175219968
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(CN2CCC2)ccc1Cn1ccc2nc(N)nc(Cl)c21
InChIInChI=1S/C18H20ClN5O/c1-25-15-9-12(10-23-6-2-7-23)3-4-13(15)11-24-8-5-14-16(24)17(19)22-18(20)21-14/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,20,21,22)
InChIKeyULJRMTBJJXITLO-UHFFFAOYSA-N
XLogP2.93
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine
CID 171548676
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile
CID 118484668
1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
CID 171548688
1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane
CID 145302023
1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione
CID 129103799
5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol
CID 155741383
5-benzyl-4-chloropyrrolo[3,2-d]pyrimidin-2-amine;ethane
CID 143328515
5-[[2-methoxy-4-[(7-propan-2-yl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155453231
5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-[(4-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400377
5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 129099320

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine (CID 175219968) is 5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine is COc1cc(CN2CCC2)ccc1Cn1ccc2nc(N)nc(Cl)c21.
What is the InChIKey of 5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is ULJRMTBJJXITLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-25-15-9-12(10-23-6-2-7-23)3-4-13(15)11-24-8-5-14-16(24)17(19)22-18(20)21-14/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,20,21,22).
What are the key properties of 5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine?
5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 357.85 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 175219968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).