N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H23N5OS — CID 139502370

IUPACN-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc2c(c1)CN(SCC1CC(Nc3ncnc4[nH]ccc34)C1)C2
InChIInChI=1S/C20H23N5OS/c1-26-17-3-2-14-9-25(10-15(14)8-17)27-11-13-6-16(7-13)24-20-18-4-5-21-19(18)22-12-23-20/h2-5,8,12-13,16H,6-7,9-11H2,1H3,(H2,21,22,23,24)
InChIKeyVUHLJPHWFJPYLT-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.82
Rot. Bonds6

About N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139502370) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139502370
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc2c(c1)CN(SCC1CC(Nc3ncnc4[nH]ccc34)C1)C2
InChIInChI=1S/C20H23N5OS/c1-26-17-3-2-14-9-25(10-15(14)8-17)27-11-13-6-16(7-13)24-20-18-4-5-21-19(18)22-12-23-20/h2-5,8,12-13,16H,6-7,9-11H2,1H3,(H2,21,22,23,24)
InChIKeyVUHLJPHWFJPYLT-UHFFFAOYSA-N
XLogP3.82
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155773580
N-[(3R,5S)-5-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118115879
N-[1-(2-methylpropyl)piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 136522620
N-(5-methoxy-2,3-dihydro-1H-inden-2-yl)quinazolin-4-amine
CID 143957176
N-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]acetamide
CID 136522623
N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 146142781
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
N-[1-[1-(azetidin-3-ylmethyl)azetidin-3-yl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 175136150
N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502492
7-methoxy-N-(3-methylcyclobutyl)isoquinolin-1-amine
CID 106539528
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
N-(5-methoxy-2,3-dihydro-1H-inden-2-yl)-6-methylsulfonylquinazolin-4-amine
CID 90446551

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 139502370) is N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc2c(c1)CN(SCC1CC(Nc3ncnc4[nH]ccc34)C1)C2.
What is the InChIKey of N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VUHLJPHWFJPYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-26-17-3-2-14-9-25(10-15(14)8-17)27-11-13-6-16(7-13)24-20-18-4-5-21-19(18)22-12-23-20/h2-5,8,12-13,16H,6-7,9-11H2,1H3,(H2,21,22,23,24).
What are the key properties of N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 381.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methoxy-1,3-dihydroisoindol-2-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139502370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).