(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C35H38BrN9O4 — CID 166767191

IUPAC(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C35H38BrN9O4/c1-19-10-11-28(36)41-33(19)42-34(49)26-13-35-14-27(35)45(26)30(48)17-44-32-23(31(43-44)20(2)46)12-25(22-15-37-21(3)38-16-22)40-24(32)8-6-4-5-7-9-29(47)39-18-35/h10-12,15-16,26-27H,4-9,13-14,17-18H2,1-3H3,(H,39,47)(H,41,42,49)/t26-,27+,35-/m0/s1
InChIKeyRYVUOEJNDZZBPY-ULQPQYINSA-N
MW728.65 g/mol
LogP4.49
Rot. Bonds4

About (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 166767191) has the molecular formula C35H38BrN9O4 and a molecular weight of 728.65 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID166767191
Molecular FormulaC35H38BrN9O4
Molecular Weight728.65 g/mol
Exact Mass727.22
IUPAC Name(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C35H38BrN9O4/c1-19-10-11-28(36)41-33(19)42-34(49)26-13-35-14-27(35)45(26)30(48)17-44-32-23(31(43-44)20(2)46)12-25(22-15-37-21(3)38-16-22)40-24(32)8-6-4-5-7-9-29(47)39-18-35/h10-12,15-16,26-27H,4-9,13-14,17-18H2,1-3H3,(H,39,47)(H,41,42,49)/t26-,27+,35-/m0/s1
InChIKeyRYVUOEJNDZZBPY-ULQPQYINSA-N
XLogP4.49
TPSA164.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.65
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 166767191) is (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is RYVUOEJNDZZBPY-ULQPQYINSA-N. The full InChI is InChI=1S/C35H38BrN9O4/c1-19-10-11-28(36)41-33(19)42-34(49)26-13-35-14-27(35)45(26)30(48)17-44-32-23(31(43-44)20(2)46)12-25(22-15-37-21(3)38-16-22)40-24(32)8-6-4-5-7-9-29(47)39-18-35/h10-12,15-16,26-27H,4-9,13-14,17-18H2,1-3H3,(H,39,47)(H,41,42,49)/t26-,27+,35-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 728.65 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 166767191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).