(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

C25H24FN5O7 — CID 56949738

IUPAC(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(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/h3-4,7-9,11,18,32-33,36,38H,5-6H2,1-2H3,(H2,27,37)(H,28,29,30)/t9-,11-,18-,25-/m0/s1
InChIKeyWVSRGFPCPDNQIY-DQNUIZSNSA-N
MW525.49 g/mol
LogP0.64
Rot. Bonds4

About (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

(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 (PubChem CID 56949738) has the molecular formula C25H24FN5O7 and a molecular weight of 525.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56949738
Molecular FormulaC25H24FN5O7
Molecular Weight525.49 g/mol
Exact Mass525.17
IUPAC Name(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(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/h3-4,7-9,11,18,32-33,36,38H,5-6H2,1-2H3,(H2,27,37)(H,28,29,30)/t9-,11-,18-,25-/m0/s1
InChIKeyWVSRGFPCPDNQIY-DQNUIZSNSA-N
XLogP0.64
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 50.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(Nc5ccncn5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is WVSRGFPCPDNQIY-DQNUIZSNSA-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/h3-4,7-9,11,18,32-33,36,38H,5-6H2,1-2H3,(H2,27,37)(H,28,29,30)/t9-,11-,18-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.49 g/mol, XLogP of 0.64, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56949738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).