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

C28H31FN6O3S — CID 24815224

IUPACN-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CCCS4)C(=O)c4ccc(F)nc4)nc3)cc2n(CCC)c1=O
InChIInChI=1S/C28H31FN6O3S/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
InChIKeyHVIGXELSBPDHCM-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.45
Rot. Bonds9

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

N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 24815224) has the molecular formula C28H31FN6O3S and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
PubChem CID24815224
Molecular FormulaC28H31FN6O3S
Molecular Weight550.66 g/mol
Exact Mass550.22
IUPAC NameN-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CCCS4)C(=O)c4ccc(F)nc4)nc3)cc2n(CCC)c1=O
InChIInChI=1S/C28H31FN6O3S/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
InChIKeyHVIGXELSBPDHCM-UHFFFAOYSA-N
XLogP4.45
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide (CID 24815224) is N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide is CCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CCCS4)C(=O)c4ccc(F)nc4)nc3)cc2n(CCC)c1=O.
What is the InChIKey of N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is HVIGXELSBPDHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3S/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 N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide?
N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-fluoro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24815224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).