3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide

C27H40BrN5O7S — CID 139975319

IUPAC3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide
SMILESCCCOC1(OCC)C=CC(S(=O)(=O)NCCN2CCOCC2)=CC1c1[nH]c2c(=O)n(C)c(=O)n(CCC)c2c1Br
InChIInChI=1S/C27H40BrN5O7S/c1-5-11-33-24-21(28)22(30-23(24)25(34)31(4)26(33)35)20-18-19(8-9-27(20,39-7-3)40-15-6-2)41(36,37)29-10-12-32-13-16-38-17-14-32/h8-9,18,20,29-30H,5-7,10-17H2,1-4H3
InChIKeyQHALCODKQBBKBR-UHFFFAOYSA-N
MW658.62 g/mol
LogP2.15
Rot. Bonds13

About 3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide

3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide (PubChem CID 139975319) has the molecular formula C27H40BrN5O7S and a molecular weight of 658.62 g/mol. Its IUPAC name is 3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound Name3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide
PubChem CID139975319
Molecular FormulaC27H40BrN5O7S
Molecular Weight658.62 g/mol
Exact Mass657.18
IUPAC Name3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide
SMILESCCCOC1(OCC)C=CC(S(=O)(=O)NCCN2CCOCC2)=CC1c1[nH]c2c(=O)n(C)c(=O)n(CCC)c2c1Br
InChIInChI=1S/C27H40BrN5O7S/c1-5-11-33-24-21(28)22(30-23(24)25(34)31(4)26(33)35)20-18-19(8-9-27(20,39-7-3)40-15-6-2)41(36,37)29-10-12-32-13-16-38-17-14-32/h8-9,18,20,29-30H,5-7,10-17H2,1-4H3
InChIKeyQHALCODKQBBKBR-UHFFFAOYSA-N
XLogP2.15
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.62
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of 3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide (CID 139975319) is 3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for 3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for 3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide is CCCOC1(OCC)C=CC(S(=O)(=O)NCCN2CCOCC2)=CC1c1[nH]c2c(=O)n(C)c(=O)n(CCC)c2c1Br.
What is the InChIKey of 3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is QHALCODKQBBKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40BrN5O7S/c1-5-11-33-24-21(28)22(30-23(24)25(34)31(4)26(33)35)20-18-19(8-9-27(20,39-7-3)40-15-6-2)41(36,37)29-10-12-32-13-16-38-17-14-32/h8-9,18,20,29-30H,5-7,10-17H2,1-4H3.
What are the key properties of 3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide?
3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 658.62 g/mol, XLogP of 2.15, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)-4-propoxycyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 139975319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).