6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide

C28H31BrN6O3S — CID 24815394

IUPAC6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CCCS4)C(=O)c4ccc(Br)nc4)nc3)cc2n(CCC)c1=O
InChIInChI=1S/C28H31BrN6O3S/c1-3-11-33-22-14-21(32-25(22)27(37)34(12-4-2)28(33)38)18-8-10-24(31-15-18)35(17-20-6-5-13-39-20)26(36)19-7-9-23(29)30-16-19/h7-10,14-16,20,32H,3-6,11-13,17H2,1-2H3
InChIKeyROPKODTVXOPDKO-UHFFFAOYSA-N
MW611.57 g/mol
LogP5.07
Rot. Bonds9

About 6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide

6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 24815394) has the molecular formula C28H31BrN6O3S and a molecular weight of 611.57 g/mol. Its IUPAC name is 6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
PubChem CID24815394
Molecular FormulaC28H31BrN6O3S
Molecular Weight611.57 g/mol
Exact Mass610.14
IUPAC Name6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CCCS4)C(=O)c4ccc(Br)nc4)nc3)cc2n(CCC)c1=O
InChIInChI=1S/C28H31BrN6O3S/c1-3-11-33-22-14-21(32-25(22)27(37)34(12-4-2)28(33)38)18-8-10-24(31-15-18)35(17-20-6-5-13-39-20)26(36)19-7-9-23(29)30-16-19/h7-10,14-16,20,32H,3-6,11-13,17H2,1-2H3
InChIKeyROPKODTVXOPDKO-UHFFFAOYSA-N
XLogP5.07
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide (CID 24815394) is 6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide is CCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CCCS4)C(=O)c4ccc(Br)nc4)nc3)cc2n(CCC)c1=O.
What is the InChIKey of 6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is ROPKODTVXOPDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN6O3S/c1-3-11-33-22-14-21(32-25(22)27(37)34(12-4-2)28(33)38)18-8-10-24(31-15-18)35(17-20-6-5-13-39-20)26(36)19-7-9-23(29)30-16-19/h7-10,14-16,20,32H,3-6,11-13,17H2,1-2H3.
What are the key properties of 6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide?
6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 611.57 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24815394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).