8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine

C24H23N5OS — CID 142357205

IUPAC8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine
SMILESC=CSNC1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C24H23N5OS/c1-2-31-28-17-10-13-20-21(22-23(25)26-15-27-24(22)29(20)14-17)16-8-11-19(12-9-16)30-18-6-4-3-5-7-18/h2-9,11-12,15,17,28H,1,10,13-14H2,(H2,25,26,27)
InChIKeyNQDXLRIOQAQYDX-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.17
Rot. Bonds6

About 8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine

8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine (PubChem CID 142357205) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine.

Molecular Properties

Compound Name8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine
PubChem CID142357205
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine
SMILESC=CSNC1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C24H23N5OS/c1-2-31-28-17-10-13-20-21(22-23(25)26-15-27-24(22)29(20)14-17)16-8-11-19(12-9-16)30-18-6-4-3-5-7-18/h2-9,11-12,15,17,28H,1,10,13-14H2,(H2,25,26,27)
InChIKeyNQDXLRIOQAQYDX-UHFFFAOYSA-N
XLogP5.17
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(7R)-4-amino-6-methyl-5-(4-phenoxyphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-7-yl]prop-2-enamide
CID 134551054
8-N-methyl-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine
CID 86711284
7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 167079933
6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 12968172
3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol
CID 163376647
6-bromo-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857293
6-methyl-5-(4-phenoxyphenyl)-7-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 90150400
1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 146508340
N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide
CID 71721598
6-bromo-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 22736318
6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 151327093
5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816

Frequently Asked Questions

What is the IUPAC name of 8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine?
The IUPAC name of 8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine (CID 142357205) is 8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine.
What is the SMILES notation for 8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine?
The canonical SMILES for 8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine is C=CSNC1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of 8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine?
The InChIKey is NQDXLRIOQAQYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-2-31-28-17-10-13-20-21(22-23(25)26-15-27-24(22)29(20)14-17)16-8-11-19(12-9-16)30-18-6-4-3-5-7-18/h2-9,11-12,15,17,28H,1,10,13-14H2,(H2,25,26,27).
What are the key properties of 8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine?
8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine has a molecular weight of 429.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-ethenylsulfanyl-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine is sourced from PubChem (CID 142357205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).