1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione

C29H27N5S — CID 147317515

IUPAC1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione
SMILESCc1cccc(CC(=S)Cc2cccc(-c3nc(NCc4ccncc4)c4c(ccn4C)n3)c2)c1
InChIInChI=1S/C29H27N5S/c1-20-5-3-6-22(15-20)17-25(35)18-23-7-4-8-24(16-23)28-32-26-11-14-34(2)27(26)29(33-28)31-19-21-9-12-30-13-10-21/h3-16H,17-19H2,1-2H3,(H,31,32,33)
InChIKeyCZDUTRSQJMZRAF-UHFFFAOYSA-N
MW477.64 g/mol
LogP6.11
Rot. Bonds8

About 1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione

1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione (PubChem CID 147317515) has the molecular formula C29H27N5S and a molecular weight of 477.64 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione
PubChem CID147317515
Molecular FormulaC29H27N5S
Molecular Weight477.64 g/mol
Exact Mass477.20
IUPAC Name1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione
SMILESCc1cccc(CC(=S)Cc2cccc(-c3nc(NCc4ccncc4)c4c(ccn4C)n3)c2)c1
InChIInChI=1S/C29H27N5S/c1-20-5-3-6-22(15-20)17-25(35)18-23-7-4-8-24(16-23)28-32-26-11-14-34(2)27(26)29(33-28)31-19-21-9-12-30-13-10-21/h3-16H,17-19H2,1-2H3,(H,31,32,33)
InChIKeyCZDUTRSQJMZRAF-UHFFFAOYSA-N
XLogP6.11
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.64
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
The IUPAC name of 1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione (CID 147317515) is 1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione.
What is the SMILES notation for 1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
The canonical SMILES for 1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione is Cc1cccc(CC(=S)Cc2cccc(-c3nc(NCc4ccncc4)c4c(ccn4C)n3)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
The InChIKey is CZDUTRSQJMZRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5S/c1-20-5-3-6-22(15-20)17-25(35)18-23-7-4-8-24(16-23)28-32-26-11-14-34(2)27(26)29(33-28)31-19-21-9-12-30-13-10-21/h3-16H,17-19H2,1-2H3,(H,31,32,33).
What are the key properties of 1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione?
1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione has a molecular weight of 477.64 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione is sourced from PubChem (CID 147317515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).