(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H24FN5O7 — CID 91207478

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(Nc5ccncn5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C25H24FN5O7/c1-31(2)18-11-6-9-5-10-12(26)7-13(30-14-3-4-28-8-29-14)19(32)16(10)20(33)15(9)22(35)25(11,38)23(36)17(21(18)34)24(27)37/h3-4,7-9,11,15,17-18,32,38H,5-6H2,1-2H3,(H2,27,37)(H,28,29,30)/t9-,11-,15?,17?,18-,25-/m0/s1
InChIKeyJAXKZFNZVQQCES-OTLICBHKSA-N
MW525.49 g/mol
LogP-0.46
Rot. Bonds4

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91207478) has the molecular formula C25H24FN5O7 and a molecular weight of 525.49 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91207478
Molecular FormulaC25H24FN5O7
Molecular Weight525.49 g/mol
Exact Mass525.17
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(Nc5ccncn5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C25H24FN5O7/c1-31(2)18-11-6-9-5-10-12(26)7-13(30-14-3-4-28-8-29-14)19(32)16(10)20(33)15(9)22(35)25(11,38)23(36)17(21(18)34)24(27)37/h3-4,7-9,11,15,17-18,32,38H,5-6H2,1-2H3,(H2,27,37)(H,28,29,30)/t9-,11-,15?,17?,18-,25-/m0/s1
InChIKeyJAXKZFNZVQQCES-OTLICBHKSA-N
XLogP-0.46
TPSA192.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyrimidin-4-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56949738
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90740683
(4aS,5aR,12aS)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90759522
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91008201
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(2-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91009409
(4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91032847
(6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide
CID 91061032
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91077718
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]pyridine-3-carboxamide
CID 91080764
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1-methylpyrrole-2-carboxamide
CID 91171896
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyridin-3-ylsulfonylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91184463
(4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91485826

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91207478) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(Nc5ccncn5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is JAXKZFNZVQQCES-OTLICBHKSA-N. The full InChI is InChI=1S/C25H24FN5O7/c1-31(2)18-11-6-9-5-10-12(26)7-13(30-14-3-4-28-8-29-14)19(32)16(10)20(33)15(9)22(35)25(11,38)23(36)17(21(18)34)24(27)37/h3-4,7-9,11,15,17-18,32,38H,5-6H2,1-2H3,(H2,27,37)(H,28,29,30)/t9-,11-,15?,17?,18-,25-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 525.49 g/mol, XLogP of -0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91207478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).